diff --git a/amber/biopolymer.yaml b/amber/biopolymer.yaml index 9435fc4e..e0b8b19d 100644 --- a/amber/biopolymer.yaml +++ b/amber/biopolymer.yaml @@ -168,6 +168,15 @@ J. Chem. Theory Comput., 2021, 17, 6292-6301. Test: - dna +- Source: ./files/DNA.OL24/leaprc.DNA.OL24 + Prefix: DNA + Reference: + - >- + Zgarbova, M.; Sponer, J.; Jurecka, P, + Refinement of the Sugar Puckering Torsion Potential in the AMBER DNA Force Field. + J. Chem. Theory Comput. 2025, https://doi.org/10.1021/acs.jctc.4c01100. + Test: + - dna - Source: leaprc.DNA.bsc1 Prefix: DNA Reference: diff --git a/amber/files/DNA.OL24/ff-nucleic-OL24.frcmod b/amber/files/DNA.OL24/ff-nucleic-OL24.frcmod new file mode 100644 index 00000000..2f1cd117 --- /dev/null +++ b/amber/files/DNA.OL24/ff-nucleic-OL24.frcmod @@ -0,0 +1,226 @@ +OL24 parameters for DNA, see http://ffol.upol.cz +MASS +C7 12.01 0.878 sp3 aliphatic C +C2 12.01 0.360 sp2 C 5 memb.ring in purines +C1 12.01 0.360 sp2 C pyrimidines in pos. 5 & 6 +CJ 12.01 + +BOND +C7-CT 310.0 1.526 JCC,7,(1986),230; AA, SUGARS +C7-H1 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, RIBOSE +C7-OH 320.0 1.410 JCC,7,(1986),230; SUGARS +C7-OS 320.0 1.410 JCC,7,(1986),230; NUCLEIC ACJDS +C2-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; ADE,GUA +C2-N* 440.0 1.371 JCC,7,(1986),230; ADE,GUA +C2-NB 529.0 1.304 JCC,7,(1986),230; ADE,GUA +C -C1 410.0 1.444 JCC,7,(1986),230; THY,URA +CA-C1 427.0 1.433 JCC,7,(1986),230; CYT +C1-C1 549.0 1.350 JCC,7,(1986),230; CYT,THY,URA +C1-CT 317.0 1.510 JCC,7,(1986),230; THY +C1-HA 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA +C1-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA +C1-N* 448.0 1.365 JCC,7,(1986),230; CYT,THY,URA +CJ-H1 340.0 1.090 +CJ-CT 310.0 1.526 +OS-CJ 320.0 1.410 +OH-CJ 320.0 1.410 + +ANGLE +H1-C7-OH 50.0 109.50 changed based on NMA nmodes +H1-C7-OS 50.0 109.50 changed based on NMA nmodes +C7-CT-CT 40.0 109.50 +CT-C7-CT 40.0 109.50 +C7-CT-HC 50.0 109.50 changed based on NMA nmodes +C7-CT-H1 50.0 109.50 changed based on NMA nmodes +CT-C7-H1 50.0 109.5 +CT-C7-OH 50.0 109.50 +CT-C7-OS 50.0 109.50 +C7-CT-OS 50.0 109.50 +C7-CT-OH 50.0 109.50 +C7-OS-P 100.0 120.50 +C7-OH-HO 55.0 108.50 +CJ-CT-C7 40.0 109.50 +H5-C2-N* 50.0 123.05 +H5-C2-NB 50.0 123.05 +N*-C2-NB 70.0 113.90 +CB-N*-C2 70.0 105.40 +C2-N*-CT 70.0 128.80 +CB-NB-C2 70.0 103.80 +C1-C -NA 70.0 114.10 +C1-C -O 80.0 125.30 +C1-CA-N2 70.0 120.10 +C1-CA-NC 70.0 121.50 +C -C1-C1 63.0 120.70 changed from 85.0 bsd on C6H6 nmodes; NA thy +C -C1-CT 70.0 119.70 +C -C1-HA 50.0 119.70 +C -C1-H4 50.0 119.70 +CA-C1-C1 63.0 117.00 changed from 85.0 bsd on C6H6 nmodes; NA cyt +CA-C1-HA 50.0 123.30 +CA-C1-H4 50.0 123.30 +C1-C1-CT 70.0 119.70 +C1-C1-HA 50.0 119.70 +C1-C1-H4 50.0 119.70 +C1-C1-N* 70.0 121.20 +H4-C1-N* 50.0 119.10 +H1-CT-C1 50.0 109.50 Junmei et al, 1999 +HC-CT-C1 50.0 109.50 changed based on NMA nmodes +C -N*-C1 70.0 121.60 +C1-N*-CT 70.0 121.20 +H1-CJ-CT 50.0 109.50 +H1-CJ-H1 35.0 109.50 +CJ-CT-H1 50.0 109.50 +CJ-CT-OS 50.0 109.50 +CJ-CT-CT 40.0 109.50 +OS-CJ-H1 50.0 109.50 +OS-CJ-CT 50.0 109.50 +P -OS-CJ 100.0 120.50 +OH-CJ-H1 50.0 109.50 +OH-CJ-CT 50.0 109.50 +HO-OH-CJ 55.0 108.50 + +DIHEDRAL +CJ-OS-P-O2 3 0.75 0.0 3. to alpha +C7-OS-P-O2 1 0.29407 358.284 3. zet OL1 +X -C7-OH-X 3 0.50 0.0 3. JCC,7,(1986),230 +X -C7-OS-X 3 1.15 0.0 3. JCC,7,(1986),230 +X -C7-CT-X 9 1.40 0.0 3. JCC,7,(1986),230 +CT-C7-OS-P 1 0.15259 162.4967 -3. eps OL1 +CT-C7-OS-P 1 0.64681 139.8342 -2. eps OL1 +CT-C7-OS-P 1 1.77488 205.9192 1. eps OL1 +OH-P -OS-C7 1 0.29407 358.284 -3. zet OL1 +OH-P -OS-C7 1 0.97425 350.8820 -2. zet OL1 +OH-P -OS-C7 1 0.92887 1.7533 1. zet OL1 +OS-P -OS-C7 1 0.29407 358.284 -3. zet OL1 +OS-P -OS-C7 1 0.97425 350.8820 -2. zet OL1 +OS-P -OS-C7 1 0.92887 1.7533 1. zet OL1 +HC-CT-C7-CT 1 0.16 0.0 3. Junmei et al, 1999 +HO-OH-C7-CT 1 0.16 0.0 -3. Junmei et al, 1999 +HO-OH-C7-CT 1 0.25 0.0 1. Junmei et al, 1999 +CT-CT-C7-CT 1 0.18 0.0 -3. Junmei et al, 1999 +CT-CT-C7-CT 1 0.25 180.0 -2. Junmei et al, 1999 +CT-CT-C7-CT 1 0.20 180.0 1. Junmei et al, 1999 +C7-CT-OS-CT 1 0.383 0.0 -3. +C7-CT-OS-CT 1 0.1 180.0 2. +OS-C7-CT-OS 1 0.144 0.0 -3. parm98, TC,PC,PAK +OS-C7-CT-OS 1 1.175 0.0 2. Piotr et al. +OS-C7-CT-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK +OS-C7-CT-OH 1 1.175 0.0 2. Piotr et al. +OS-CT-C7-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK +OS-CT-C7-OH 1 1.175 0.0 2. Piotr et al. +OH-CT-C7-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK +OH-CT-C7-OH 1 1.175 0.0 2. Piotr et al. +H1-C7-CT-OS 1 0.000 0.0 -3. JCC,7,(1986),230 +H1-C7-CT-OS 1 0.25 0.0 1. Junmei et al, 1999 +H1-CT-C7-OS 1 0.000 0.0 -3. JCC,7,(1986),230 +H1-CT-C7-OS 1 0.25 0.0 1. Junmei et al, 1999 +H1-CT-C7-OH 1 0.000 0.0 -3. JCC,7,(1986),230 +H1-CT-C7-OH 1 0.25 0.0 1. Junmei et al, 1999 +H1-C7-CT-OH 1 0.000 0.0 -3. JCC,7,(1986),230 +H1-C7-CT-OH 1 0.25 0.0 1. Junmei et al, 1999 +HC-CT-C7-OS 1 0.000 0.0 -3. JCC,7,(1986),230 +HC-CT-C7-OS 1 0.25 0.0 1. Junmei et al, 1999 +HC-CT-C7-OH 1 0.000 0.0 -3. JCC,7,(1986),230 +HC-CT-C7-OH 1 0.25 0.0 1. Junmei et al, 1999 +CJ-CT-C7-CT 1 0.180 0.0 -3.0 +CJ-CT-C7-CT 1 0.250 180.0 -2.0 +CJ-CT-C7-CT 1 0.200 180.0 1.0 +X -C2-N*-X 4 6.80 180.0 2. JCC,7,(1986),230 +X -C2-NB-X 2 20.00 180.0 2. JCC,7,(1986),230 +X -C -C1-X 4 8.70 180.0 2. intrpol.bsd.on C6H6 +X -CA-C1-X 4 10.20 180.0 2. intrpol.bsd.on C6H6 +X -C1-C1-X 4 26.60 180.0 2. intrpol.bsd.on C6H6 +X -C1-CT-X 6 0.00 0.0 3. JCC,7,(1986),230 +X -C1-N*-X 4 7.40 180.0 2. JCC,7,(1986),230 +HC-CT-C1-C1 1 0.38 180.0 -3. Junmei et al, 1999 +HC-CT-C1-C1 1 1.15 0.0 1. Junmei et al, 1999 +C1-C1-C -O 1 2.175 180.0 -2. Junmei et al, 1999 +C1-C1-C -O 1 0.30 0.0 3. Junmei et al, 1999 +OS-CT-N*-C2 1 0.96561 68.7902 -1. ol3 chi ade +OS-CT-N*-C2 1 1.07403 15.6360 -2. ol3 chi ade +OS-CT-N*-C2 1 0.45754 171.5787 -3. ol3 chi ade +OS-CT-N*-C2 1 0.30917 19.0921 4. ol3 chi ade +OS-CT-N*-CK 1 0.70510 74.7558 -1. ol3 chi gua +OS-CT-N*-CK 1 1.06546 6.2286 -2. ol3 chi gua +OS-CT-N*-CK 1 0.44273 168.6503 -3. ol3 chi gua +OS-CT-N*-CK 1 0.25602 3.9746 4. ol3 chi gua +OS-CT-N*-C1 1 1.22506 146.9892 -1. ol3 chi cyt +OS-CT-N*-C1 1 1.63459 16.4766 -2. ol3 chi cyt +OS-CT-N*-C1 1 0.93747 185.8774 -3. ol3 chi cyt +OS-CT-N*-C1 1 0.31033 32.1590 4. ol3 chi cyt +OS-CT-N*-CM 1 1.02514 149.8583 -1. ol3 chi ura,thy +OS-CT-N*-CM 1 1.74876 16.7648 -2. ol3 chi ura,thy +OS-CT-N*-CM 1 0.58150 179.3474 -3. ol3 chi ura,thy +OS-CT-N*-CM 1 0.35148 16.0016 4. ol3 chi ura,thy +X -CJ-OS-X 3 1.150 0.0 3.0 +X -CJ-OH-X 3 0.500 0.0 3.0 +X -CJ-CT-X 9 1.400 0.0 3.0 +CT-OS-CT-CJ 1 0.383 0.0 -3.0 +CT-OS-CT-CJ 1 0.100 180.0 2.0 +H1-CJ-CT-OS 1 0.250 0.0 1.0 +H1-CJ-CT-OH 1 0.250 0.0 1.0 +H1-CT-CJ-OS 1 0.250 0.0 1.0 +H1-CT-CJ-OH 1 0.250 0.0 1.0 +CJ-CT-CT-CT 1 0.180 0.0 -3.0 +CJ-CT-CT-CT 1 0.250 180.0 -2.0 +CJ-CT-CT-CT 1 0.200 180.0 1.0 +OS-P -OS-CJ 1 0.316418 102.064 -1.0 alpha OL21 +OS-P -OS-CJ 1 0.630096 359.693 -2.0 alpha OL21 +OS-P -OS-CJ 1 0.241150 299.870 -3.0 alpha OL21 +OS-P -OS-CJ 1 0.162591 32.081 -4.0 alpha OL21 +OS-P -OS-CJ 1 0.097520 303.556 -5.0 alpha OL21 +OS-P -OS-CJ 1 0.043252 19.494 6.0 alpha OL21 +OH-P -OS-CJ 1 0.316418 102.064 -1.0 alpha OL21 +OH-P -OS-CJ 1 0.630096 359.693 -2.0 alpha OL21 +OH-P -OS-CJ 1 0.241150 299.870 -3.0 alpha OL21 +OH-P -OS-CJ 1 0.162591 32.081 -4.0 alpha OL21 +OH-P -OS-CJ 1 0.097520 303.556 -5.0 alpha OL21 +OH-P -OS-CJ 1 0.043252 19.494 6.0 alpha OL21 +C7-CT-CJ-OS 1 0.44673 166.468 -1.0 gamma OL21 +C7-CT-CJ-OS 1 0.38415 245.817 -2.0 gamma OL21 +C7-CT-CJ-OS 1 0.75142 343.954 -3.0 gamma OL21 +C7-CT-CJ-OS 1 0.13943 276.030 -4.0 gamma OL21 +C7-CT-CJ-OS 1 0.04362 305.263 -5.0 gamma OL21 +C7-CT-CJ-OS 1 0.03838 141.188 6.0 gamma OL21 +C7-CT-CJ-OH 1 0.44673 166.468 -1.0 gamma OL21 +C7-CT-CJ-OH 1 0.38415 245.817 -2.0 gamma OL21 +C7-CT-CJ-OH 1 0.75142 343.954 -3.0 gamma OL21 +C7-CT-CJ-OH 1 0.13943 276.030 -4.0 gamma OL21 +C7-CT-CJ-OH 1 0.04362 305.263 -5.0 gamma OL21 +C7-CT-CJ-OH 1 0.03838 141.188 6.0 gamma OL21 +CT-CJ-OS-P 1 0.527950 23.57816 -1.0 beta OL1 +CT-CJ-OS-P 1 0.091274 223.64797 -2.0 beta OL1 +CT-CJ-OS-P 1 0.535535 181.60702 -3.0 beta OL1 +CT-CJ-OS-P 1 0.079760 215.18103 4.0 beta OL1 +OS-C7-CT-CJ 1 0.023759 175.82681 -1.0 delta OL24 +OS-C7-CT-CJ 1 4.412690 86.82802 -2.0 delta OL24 +OS-C7-CT-CJ 1 6.539088 32.48510 -3.0 delta OL24 +OS-C7-CT-CJ 1 4.131931 1.23464 -4.0 delta OL24 +OS-C7-CT-CJ 1 1.715521 352.75760 -5.0 delta OL24 +OS-C7-CT-CJ 1 0.800720 0.90184 6.0 delta OL24 +OH-C7-CT-CJ 1 0.023759 175.82681 -1.0 delta OL24 +OH-C7-CT-CJ 1 4.412690 86.82802 -2.0 delta OL24 +OH-C7-CT-CJ 1 6.539088 32.48510 -3.0 delta OL24 +OH-C7-CT-CJ 1 4.131931 1.23464 -4.0 delta OL24 +OH-C7-CT-CJ 1 1.715521 352.75760 -5.0 delta OL24 +OH-C7-CT-CJ 1 0.800720 0.90184 6.0 delta OL24 +OS-CT-CT-C7 1 2.408206 129.97264 -1.0 tau1 OL24 +OS-CT-CT-C7 1 6.999992 192.50081 -2.0 tau1 OL24 +OS-CT-CT-C7 1 0.005635 58.18394 -3.0 tau1 OL24 +OS-CT-CT-C7 1 3.342656 320.25110 -4.0 tau1 OL24 +OS-CT-CT-C7 1 6.965447 74.12410 -5.0 tau1 OL24 +OS-CT-CT-C7 1 4.111119 250.30732 6.0 tau1 OL24 + +IMPROPER +X -X -C2-H5 1.1 180. 2. +CB-C2-N*-CT 1.0 180. 2. +X -X -C1-H4 1.1 180. 2. +X -X -C1-HA 1.1 180. 2. +C -C1-N*-CT 1.0 180. 2. dac guess, 9/94 +C -C1-C1-CT 1.1 180. 2. dac guess, 9/94 +C1-N2-CA-NC 1.1 180. 2. dac guess, 9/94 + +NONBOND +C7 1.9080 0.1094 Spellmeyer +C2 1.9080 0.0860 Spellmeyer +C1 1.9080 0.0860 Spellmeyer +CJ 1.9080 0.1094 diff --git a/amber/files/DNA.OL24/ff-nucleic-OL24.lib b/amber/files/DNA.OL24/ff-nucleic-OL24.lib new file mode 100644 index 00000000..864a3e24 --- /dev/null +++ b/amber/files/DNA.OL24/ff-nucleic-OL24.lib @@ -0,0 +1,3553 @@ +!!index array str + "DA" + "DA3" + "DA5" + "DAN" + "DC" + "DC3" + "DC5" + "DCN" + "DG" + "DG3" + "DG5" + "DGN" + "DT" + "DT3" + "DT5" + "DTN" +!entry.DA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "P" "P" 0 1 131072 1 15 1.165900 + "OP1" "O2" 0 1 131072 2 8 -0.776100 + "OP2" "O2" 0 1 131072 3 8 -0.776100 + "O5'" "OS" 0 1 131072 4 8 -0.495400 + "C5'" "CJ" 0 1 131072 5 6 -0.006900 + "H5'" "H1" 0 1 131072 6 1 0.075400 + "H5''" "H1" 0 1 131072 7 1 0.075400 + "C4'" "CT" 0 1 131072 8 6 0.162900 + "H4'" "H1" 0 1 131072 9 1 0.117600 + "O4'" "OS" 0 1 131072 10 8 -0.369100 + "C1'" "CT" 0 1 131072 11 6 0.043100 + "H1'" "H2" 0 1 131072 12 1 0.183800 + "N9" "N*" 0 1 131072 13 7 -0.026800 + "C8" "C2" 0 1 131072 14 6 0.160700 + "H8" "H5" 0 1 131072 15 1 0.187700 + "N7" "NB" 0 1 131072 16 7 -0.617500 + "C5" "CB" 0 1 131072 17 6 0.072500 + "C6" "CA" 0 1 131072 18 6 0.689700 + "N6" "N2" 0 1 131072 19 7 -0.912300 + "H61" "H" 0 1 131072 20 1 0.416700 + "H62" "H" 0 1 131072 21 1 0.416700 + "N1" "NC" 0 1 131072 22 7 -0.762400 + "C2" "CQ" 0 1 131072 23 6 0.571600 + "H2" "H5" 0 1 131072 24 1 0.059800 + "N3" "NC" 0 1 131072 25 7 -0.741700 + "C4" "CB" 0 1 131072 26 6 0.380000 + "C3'" "C7" 0 1 131072 27 6 0.071300 + "H3'" "H1" 0 1 131072 28 1 0.098500 + "C2'" "CT" 0 1 131072 29 6 -0.085400 + "H2'" "HC" 0 1 131072 30 1 0.071800 + "H2''" "HC" 0 1 131072 31 1 0.071800 + "O3'" "OS" 0 1 131072 32 8 -0.523200 +!entry.DA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "P" "P" 0 -1 0.0 + "OP1" "O2" 0 -1 0.0 + "OP2" "O2" 0 -1 0.0 + "O5'" "OS" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N9" "N*" 0 -1 0.0 + "C8" "C2" 0 -1 0.0 + "H8" "H5" 0 -1 0.0 + "N7" "NB" 0 -1 0.0 + "C5" "CB" 0 -1 0.0 + "C6" "CA" 0 -1 0.0 + "N6" "N2" 0 -1 0.0 + "H61" "H" 0 -1 0.0 + "H62" "H" 0 -1 0.0 + "N1" "NC" 0 -1 0.0 + "C2" "CQ" 0 -1 0.0 + "H2" "H5" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C4" "CB" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OS" 0 -1 0.0 +!entry.DA.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DA.unit.childsequence single int + 2 +!entry.DA.unit.connect array int + 1 + 32 +!entry.DA.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 4 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 27 1 + 10 11 1 + 11 12 1 + 11 13 1 + 11 29 1 + 13 14 1 + 13 26 1 + 14 15 1 + 14 16 1 + 16 17 1 + 17 18 1 + 17 26 1 + 18 19 1 + 18 22 1 + 19 20 1 + 19 21 1 + 22 23 1 + 23 24 1 + 23 25 1 + 25 26 1 + 27 28 1 + 27 29 1 + 27 32 1 + 29 30 1 + 29 31 1 +!entry.DA.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 + "R" 1 "A" 32 +!entry.DA.unit.name single str + "DA" +!entry.DA.unit.positions table dbl x dbl y dbl z + 2.314489 1.776673 -0.478436 + 1.933410 3.073374 -1.081549 + 3.156547 0.871841 -1.292450 + 2.994369 2.142475 0.922974 + 2.156035 2.551837 2.019887 + 1.452687 1.753841 2.257803 + 1.604968 3.450028 1.741178 + 3.008252 2.847921 3.243186 + 2.447118 3.477373 3.933851 + 3.228121 1.605168 3.977231 + 4.558614 1.150950 3.777548 + 5.072002 1.095281 4.737461 + 4.538887 -0.297039 3.315663 + 4.336753 -0.846471 2.077048 + 4.152405 -0.207228 1.226292 + 4.452865 -2.140973 2.049081 + 4.754063 -2.480044 3.363010 + 4.998001 -3.708197 3.989216 + 4.976786 -4.883494 3.345922 + 5.160722 -5.738815 3.850595 + 4.776859 -4.914033 2.356379 + 5.265303 -3.689337 5.302150 + 5.284983 -2.519871 5.935286 + 5.498276 -2.482153 6.993342 + 5.072691 -1.308506 5.455779 + 4.806144 -1.356352 4.133219 + 4.415606 3.377827 2.961306 + 4.412072 3.941489 2.028369 + 5.230443 2.095696 2.779425 + 5.668211 2.081313 1.781301 + 6.025106 2.060820 3.524673 + 5.029898 4.128649 3.998279 +!entry.DA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 32 0 0 0 0 +!entry.DA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DA" 1 33 1 "n" 0 +!entry.DA.unit.residuesPdbSequenceNumber array int + 0 +!entry.DA.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DA.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DA3.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "P" "P" 0 1 131072 1 15 1.165900 + "OP1" "O2" 0 1 131072 2 8 -0.776100 + "OP2" "O2" 0 1 131072 3 8 -0.776100 + "O5'" "OS" 0 1 131072 4 8 -0.495400 + "C5'" "CJ" 0 1 131072 5 6 -0.006900 + "H5'" "H1" 0 1 131072 6 1 0.075400 + "H5''" "H1" 0 1 131072 7 1 0.075400 + "C4'" "CT" 0 1 131072 8 6 0.162900 + "H4'" "H1" 0 1 131072 9 1 0.117600 + "O4'" "OS" 0 1 131072 10 8 -0.369100 + "C1'" "CT" 0 1 131072 11 6 0.043100 + "H1'" "H2" 0 1 131072 12 1 0.183800 + "N9" "N*" 0 1 131072 13 7 -0.026800 + "C8" "C2" 0 1 131072 14 6 0.160700 + "H8" "H5" 0 1 131072 15 1 0.187700 + "N7" "NB" 0 1 131072 16 7 -0.617500 + "C5" "CB" 0 1 131072 17 6 0.072500 + "C6" "CA" 0 1 131072 18 6 0.689700 + "N6" "N2" 0 1 131072 19 7 -0.912300 + "H61" "H" 0 1 131072 20 1 0.416700 + "H62" "H" 0 1 131072 21 1 0.416700 + "N1" "NC" 0 1 131072 22 7 -0.762400 + "C2" "CQ" 0 1 131072 23 6 0.571600 + "H2" "H5" 0 1 131072 24 1 0.059800 + "N3" "NC" 0 1 131072 25 7 -0.741700 + "C4" "CB" 0 1 131072 26 6 0.380000 + "C3'" "C7" 0 1 131072 27 6 0.071300 + "H3'" "H1" 0 1 131072 28 1 0.098500 + "C2'" "CT" 0 1 131072 29 6 -0.085400 + "H2'" "HC" 0 1 131072 30 1 0.071800 + "H2''" "HC" 0 1 131072 31 1 0.071800 + "O3'" "OH" 0 1 131072 32 8 -0.654900 + "HO3'" "HO" 0 1 131072 33 1 0.439600 +!entry.DA3.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "P" "P" 0 -1 0.0 + "OP1" "O2" 0 -1 0.0 + "OP2" "O2" 0 -1 0.0 + "O5'" "OS" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N9" "N*" 0 -1 0.0 + "C8" "C2" 0 -1 0.0 + "H8" "H5" 0 -1 0.0 + "N7" "NB" 0 -1 0.0 + "C5" "CB" 0 -1 0.0 + "C6" "CA" 0 -1 0.0 + "N6" "N2" 0 -1 0.0 + "H61" "H" 0 -1 0.0 + "H62" "H" 0 -1 0.0 + "N1" "NC" 0 -1 0.0 + "C2" "CQ" 0 -1 0.0 + "H2" "H5" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C4" "CB" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OH" 0 -1 0.0 + "HO3'" "HO" 0 -1 0.0 +!entry.DA3.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DA3.unit.childsequence single int + 2 +!entry.DA3.unit.connect array int + 1 + 0 +!entry.DA3.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 4 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 27 1 + 10 11 1 + 11 12 1 + 11 13 1 + 11 29 1 + 13 14 1 + 13 26 1 + 14 15 1 + 14 16 1 + 16 17 1 + 17 18 1 + 17 26 1 + 18 19 1 + 18 22 1 + 19 20 1 + 19 21 1 + 22 23 1 + 23 24 1 + 23 25 1 + 25 26 1 + 27 28 1 + 27 29 1 + 27 32 1 + 29 30 1 + 29 31 1 + 32 33 1 +!entry.DA3.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 + "R" 1 "A" 32 + "R" 1 "A" 33 +!entry.DA3.unit.name single str + "DA3" +!entry.DA3.unit.positions table dbl x dbl y dbl z + 2.314489 1.776673 -0.478436 + 1.933410 3.073374 -1.081549 + 3.156547 0.871841 -1.292450 + 2.994369 2.142475 0.922974 + 2.156035 2.551837 2.019887 + 1.452687 1.753841 2.257803 + 1.604968 3.450028 1.741178 + 3.008252 2.847921 3.243186 + 2.447118 3.477373 3.933851 + 3.228121 1.605168 3.977231 + 4.558614 1.150950 3.777548 + 5.072002 1.095281 4.737461 + 4.538887 -0.297039 3.315663 + 4.336753 -0.846471 2.077048 + 4.152405 -0.207228 1.226292 + 4.452865 -2.140973 2.049081 + 4.754063 -2.480044 3.363010 + 4.998001 -3.708197 3.989216 + 4.976786 -4.883494 3.345922 + 5.160722 -5.738815 3.850595 + 4.776859 -4.914033 2.356379 + 5.265303 -3.689337 5.302150 + 5.284983 -2.519871 5.935286 + 5.498276 -2.482153 6.993342 + 5.072691 -1.308506 5.455779 + 4.806144 -1.356352 4.133219 + 4.415606 3.377827 2.961306 + 4.412072 3.941489 2.028369 + 5.230443 2.095696 2.779425 + 5.668211 2.081313 1.781301 + 6.025106 2.060820 3.524673 + 5.029898 4.128649 3.998279 + 5.911984 4.450161 3.797897 +!entry.DA3.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 33 0 0 0 0 +!entry.DA3.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DA3" 1 34 1 "n" 0 +!entry.DA3.unit.residuesPdbSequenceNumber array int + 0 +!entry.DA3.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DA3.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DA5.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "HO5'" "HO" 0 1 131072 1 1 0.442200 + "O5'" "OH" 0 1 131072 2 8 -0.631800 + "C5'" "CJ" 0 1 131072 3 6 -0.006900 + "H5'" "H1" 0 1 131072 4 1 0.075400 + "H5''" "H1" 0 1 131072 5 1 0.075400 + "C4'" "CT" 0 1 131072 6 6 0.162900 + "H4'" "H1" 0 1 131072 7 1 0.117600 + "O4'" "OS" 0 1 131072 8 8 -0.369100 + "C1'" "CT" 0 1 131072 9 6 0.043100 + "H1'" "H2" 0 1 131072 10 1 0.183800 + "N9" "N*" 0 1 131072 11 7 -0.026800 + "C8" "C2" 0 1 131072 12 6 0.160700 + "H8" "H5" 0 1 131072 13 1 0.187700 + "N7" "NB" 0 1 131072 14 7 -0.617500 + "C5" "CB" 0 1 131072 15 6 0.072500 + "C6" "CA" 0 1 131072 16 6 0.689700 + "N6" "N2" 0 1 131072 17 7 -0.912300 + "H61" "H" 0 1 131072 18 1 0.416700 + "H62" "H" 0 1 131072 19 1 0.416700 + "N1" "NC" 0 1 131072 20 7 -0.762400 + "C2" "CQ" 0 1 131072 21 6 0.571600 + "H2" "H5" 0 1 131072 22 1 0.059800 + "N3" "NC" 0 1 131072 23 7 -0.741700 + "C4" "CB" 0 1 131072 24 6 0.380000 + "C3'" "C7" 0 1 131072 25 6 0.071300 + "H3'" "H1" 0 1 131072 26 1 0.098500 + "C2'" "CT" 0 1 131072 27 6 -0.085400 + "H2'" "HC" 0 1 131072 28 1 0.071800 + "H2''" "HC" 0 1 131072 29 1 0.071800 + "O3'" "OS" 0 1 131072 30 8 -0.523200 +!entry.DA5.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "HO5'" "HO" 0 -1 0.0 + "O5'" "OH" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N9" "N*" 0 -1 0.0 + "C8" "C2" 0 -1 0.0 + "H8" "H5" 0 -1 0.0 + "N7" "NB" 0 -1 0.0 + "C5" "CB" 0 -1 0.0 + "C6" "CA" 0 -1 0.0 + "N6" "N2" 0 -1 0.0 + "H61" "H" 0 -1 0.0 + "H62" "H" 0 -1 0.0 + "N1" "NC" 0 -1 0.0 + "C2" "CQ" 0 -1 0.0 + "H2" "H5" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C4" "CB" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OS" 0 -1 0.0 +!entry.DA5.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DA5.unit.childsequence single int + 2 +!entry.DA5.unit.connect array int + 0 + 30 +!entry.DA5.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 + 6 7 1 + 6 8 1 + 6 25 1 + 8 9 1 + 9 10 1 + 9 11 1 + 9 27 1 + 11 12 1 + 11 24 1 + 12 13 1 + 12 14 1 + 14 15 1 + 15 16 1 + 15 24 1 + 16 17 1 + 16 20 1 + 17 18 1 + 17 19 1 + 20 21 1 + 21 22 1 + 21 23 1 + 23 24 1 + 25 26 1 + 25 27 1 + 25 30 1 + 27 28 1 + 27 29 1 +!entry.DA5.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 +!entry.DA5.unit.name single str + "DA5" +!entry.DA5.unit.positions table dbl x dbl y dbl z + 1.866026 1.500000 -1.166025E-06 + 1.958076 1.721055 0.929655 + 0.788438 2.110876 1.673689 + 0.059609 1.300555 1.656698 + 0.350939 3.001862 1.223312 + 1.165852 2.413326 3.114689 + 0.391898 3.029897 3.571783 + 1.142231 1.170002 3.879666 + 2.468206 0.737940 4.147081 + 2.623235 0.684861 5.224694 + 2.631883 -0.707510 3.706304 + 2.874744 -1.252950 2.473254 + 2.981762 -0.611824 1.610754 + 3.015090 -2.545282 2.486686 + 2.854438 -2.887092 3.824392 + 2.890064 -4.114821 4.496265 + 3.109811 -5.286601 3.884511 + 3.124377 -6.141797 4.421657 + 3.260876 -5.314613 2.886265 + 2.691907 -4.099278 5.821441 + 2.474289 -2.933294 6.423125 + 2.312233 -2.898286 7.490323 + 2.418510 -1.722694 5.899928 + 2.621154 -1.767152 4.565964 + 2.575663 2.966930 3.331153 + 2.881938 3.535803 2.453270 + 3.424932 1.698850 3.438932 + 4.177814 1.697080 2.650727 + 3.917296 1.672219 4.411027 + 2.785632 3.721376 4.515688 +!entry.DA5.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 30 0 0 0 0 +!entry.DA5.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DA5" 1 31 1 "n" 0 +!entry.DA5.unit.residuesPdbSequenceNumber array int + 0 +!entry.DA5.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DA5.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DAN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "HO5'" "HO" 0 1 131072 1 1 0.442200 + "O5'" "OH" 0 1 131072 2 8 -0.631800 + "C5'" "CJ" 0 1 131072 3 6 -0.006900 + "H5'" "H1" 0 1 131072 4 1 0.075400 + "H5''" "H1" 0 1 131072 5 1 0.075400 + "C4'" "CT" 0 1 131072 6 6 0.162900 + "H4'" "H1" 0 1 131072 7 1 0.117600 + "O4'" "OS" 0 1 131072 8 8 -0.369100 + "C1'" "CT" 0 1 131072 9 6 0.043100 + "H1'" "H2" 0 1 131072 10 1 0.183800 + "N9" "N*" 0 1 131072 11 7 -0.026800 + "C8" "C2" 0 1 131072 12 6 0.160700 + "H8" "H5" 0 1 131072 13 1 0.187700 + "N7" "NB" 0 1 131072 14 7 -0.617500 + "C5" "CB" 0 1 131072 15 6 0.072500 + "C6" "CA" 0 1 131072 16 6 0.689700 + "N6" "N2" 0 1 131072 17 7 -0.912300 + "H61" "H" 0 1 131072 18 1 0.416700 + "H62" "H" 0 1 131072 19 1 0.416700 + "N1" "NC" 0 1 131072 20 7 -0.762400 + "C2" "CQ" 0 1 131072 21 6 0.571600 + "H2" "H5" 0 1 131072 22 1 0.059800 + "N3" "NC" 0 1 131072 23 7 -0.741700 + "C4" "CB" 0 1 131072 24 6 0.380000 + "C3'" "C7" 0 1 131072 25 6 0.071300 + "H3'" "H1" 0 1 131072 26 1 0.098500 + "C2'" "CT" 0 1 131072 27 6 -0.085400 + "H2'" "HC" 0 1 131072 28 1 0.071800 + "H2''" "HC" 0 1 131072 29 1 0.071800 + "O3'" "OH" 0 1 131072 30 8 -0.654900 + "HO3'" "HO" 0 1 131072 31 1 0.439600 +!entry.DAN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "HO5'" "HO" 0 -1 0.0 + "O5'" "OH" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N9" "N*" 0 -1 0.0 + "C8" "C2" 0 -1 0.0 + "H8" "H5" 0 -1 0.0 + "N7" "NB" 0 -1 0.0 + "C5" "CB" 0 -1 0.0 + "C6" "CA" 0 -1 0.0 + "N6" "N2" 0 -1 0.0 + "H61" "H" 0 -1 0.0 + "H62" "H" 0 -1 0.0 + "N1" "NC" 0 -1 0.0 + "C2" "CQ" 0 -1 0.0 + "H2" "H5" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C4" "CB" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OH" 0 -1 0.0 + "HO3'" "HO" 0 -1 0.0 +!entry.DAN.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DAN.unit.childsequence single int + 2 +!entry.DAN.unit.connect array int + 0 + 0 +!entry.DAN.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 + 6 7 1 + 6 8 1 + 6 25 1 + 8 9 1 + 9 10 1 + 9 11 1 + 9 27 1 + 11 12 1 + 11 24 1 + 12 13 1 + 12 14 1 + 14 15 1 + 15 16 1 + 15 24 1 + 16 17 1 + 16 20 1 + 17 18 1 + 17 19 1 + 20 21 1 + 21 22 1 + 21 23 1 + 23 24 1 + 25 26 1 + 25 27 1 + 25 30 1 + 27 28 1 + 27 29 1 + 30 31 1 +!entry.DAN.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 +!entry.DAN.unit.name single str + "DAN" +!entry.DAN.unit.positions table dbl x dbl y dbl z + 1.866026 1.500000 -1.166025E-06 + 1.958076 1.721055 0.929655 + 0.788438 2.110876 1.673689 + 0.059609 1.300555 1.656698 + 0.350939 3.001862 1.223312 + 1.165852 2.413326 3.114689 + 0.391898 3.029897 3.571783 + 1.142231 1.170002 3.879666 + 2.468206 0.737940 4.147081 + 2.623235 0.684861 5.224694 + 2.631883 -0.707510 3.706304 + 2.874744 -1.252950 2.473254 + 2.981762 -0.611824 1.610754 + 3.015090 -2.545282 2.486686 + 2.854438 -2.887092 3.824392 + 2.890064 -4.114821 4.496265 + 3.109811 -5.286601 3.884511 + 3.124377 -6.141797 4.421657 + 3.260876 -5.314613 2.886265 + 2.691907 -4.099278 5.821441 + 2.474289 -2.933294 6.423125 + 2.312233 -2.898286 7.490323 + 2.418510 -1.722694 5.899928 + 2.621154 -1.767152 4.565964 + 2.575663 2.966930 3.331153 + 2.881938 3.535803 2.453270 + 3.424932 1.698850 3.438932 + 4.177814 1.697080 2.650727 + 3.917296 1.672219 4.411027 + 2.785632 3.721376 4.515688 + 3.677544 4.057879 4.629083 +!entry.DAN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 31 0 0 0 0 +!entry.DAN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DAN" 1 32 1 "n" 0 +!entry.DAN.unit.residuesPdbSequenceNumber array int + 0 +!entry.DAN.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DAN.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "P" "P" 0 1 131072 1 15 1.165900 + "OP1" "O2" 0 1 131072 2 8 -0.776100 + "OP2" "O2" 0 1 131072 3 8 -0.776100 + "O5'" "OS" 0 1 131072 4 8 -0.495400 + "C5'" "CJ" 0 1 131072 5 6 -0.006900 + "H5'" "H1" 0 1 131072 6 1 0.075400 + "H5''" "H1" 0 1 131072 7 1 0.075400 + "C4'" "CT" 0 1 131072 8 6 0.162900 + "H4'" "H1" 0 1 131072 9 1 0.117600 + "O4'" "OS" 0 1 131072 10 8 -0.369100 + "C1'" "CT" 0 1 131072 11 6 -0.011600 + "H1'" "H2" 0 1 131072 12 1 0.196300 + "N1" "N*" 0 1 131072 13 7 -0.033900 + "C6" "C1" 0 1 131072 14 6 -0.018300 + "H6" "H4" 0 1 131072 15 1 0.229300 + "C5" "C1" 0 1 131072 16 6 -0.522200 + "H5" "HA" 0 1 131072 17 1 0.186300 + "C4" "CA" 0 1 131072 18 6 0.843900 + "N4" "N2" 0 1 131072 19 7 -0.977300 + "H41" "H" 0 1 131072 20 1 0.431400 + "H42" "H" 0 1 131072 21 1 0.431400 + "N3" "NC" 0 1 131072 22 7 -0.774800 + "C2" "C" 0 1 131072 23 6 0.795900 + "O2" "O" 0 1 131072 24 8 -0.654800 + "C3'" "C7" 0 1 131072 25 6 0.071300 + "H3'" "H1" 0 1 131072 26 1 0.098500 + "C2'" "CT" 0 1 131072 27 6 -0.085400 + "H2'" "HC" 0 1 131072 28 1 0.071800 + "H2''" "HC" 0 1 131072 29 1 0.071800 + "O3'" "OS" 0 1 131072 30 8 -0.523200 +!entry.DC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "P" "P" 0 -1 0.0 + "OP1" "O2" 0 -1 0.0 + "OP2" "O2" 0 -1 0.0 + "O5'" "OS" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N1" "N*" 0 -1 0.0 + "C6" "C1" 0 -1 0.0 + "H6" "H4" 0 -1 0.0 + "C5" "C1" 0 -1 0.0 + "H5" "HA" 0 -1 0.0 + "C4" "CA" 0 -1 0.0 + "N4" "N2" 0 -1 0.0 + "H41" "H" 0 -1 0.0 + "H42" "H" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "O2" "O" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OS" 0 -1 0.0 +!entry.DC.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DC.unit.childsequence single int + 2 +!entry.DC.unit.connect array int + 1 + 30 +!entry.DC.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 4 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 25 1 + 10 11 1 + 11 12 1 + 11 13 1 + 11 27 1 + 13 14 1 + 13 23 1 + 14 15 1 + 14 16 1 + 16 17 1 + 16 18 1 + 18 19 1 + 18 22 1 + 19 20 1 + 19 21 1 + 22 23 1 + 23 24 1 + 25 26 1 + 25 27 1 + 25 30 1 + 27 28 1 + 27 29 1 +!entry.DC.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 +!entry.DC.unit.name single str + "DC" +!entry.DC.unit.positions table dbl x dbl y dbl z + 2.314489 1.776673 -0.478436 + 1.933410 3.073374 -1.081549 + 3.156547 0.871841 -1.292450 + 2.994369 2.142475 0.922974 + 2.156035 2.551837 2.019887 + 1.452687 1.753841 2.257803 + 1.604968 3.450028 1.741178 + 3.008252 2.847921 3.243186 + 2.447118 3.477373 3.933851 + 3.228121 1.605168 3.977231 + 4.558614 1.150950 3.777548 + 5.072002 1.095281 4.737461 + 4.500572 -0.267961 3.326525 + 4.258199 -0.582249 2.025726 + 4.103961 0.202767 1.300219 + 4.205657 -1.878084 1.616273 + 4.010254 -2.111434 0.569628 + 4.416202 -2.880835 2.613801 + 4.378897 -4.158915 2.285902 + 4.532463 -4.836389 3.019078 + 4.201767 -4.434444 1.330491 + 4.652648 -2.564458 3.883801 + 4.701238 -1.262314 4.273234 + 4.918963 -0.927584 5.447181 + 4.415606 3.377827 2.961306 + 4.412072 3.941489 2.028369 + 5.230443 2.095696 2.779425 + 5.668211 2.081313 1.781301 + 6.025106 2.060820 3.524673 + 5.029898 4.128649 3.998279 +!entry.DC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 30 0 0 0 0 +!entry.DC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DC" 1 31 1 "n" 0 +!entry.DC.unit.residuesPdbSequenceNumber array int + 0 +!entry.DC.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DC.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DC3.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "P" "P" 0 1 131072 1 15 1.165900 + "OP1" "O2" 0 1 131072 2 8 -0.776100 + "OP2" "O2" 0 1 131072 3 8 -0.776100 + "O5'" "OS" 0 1 131072 4 8 -0.495400 + "C5'" "CJ" 0 1 131072 5 6 -0.006900 + "H5'" "H1" 0 1 131072 6 1 0.075400 + "H5''" "H1" 0 1 131072 7 1 0.075400 + "C4'" "CT" 0 1 131072 8 6 0.162900 + "H4'" "H1" 0 1 131072 9 1 0.117600 + "O4'" "OS" 0 1 131072 10 8 -0.369100 + "C1'" "CT" 0 1 131072 11 6 -0.011600 + "H1'" "H2" 0 1 131072 12 1 0.196300 + "N1" "N*" 0 1 131072 13 7 -0.033900 + "C6" "C1" 0 1 131072 14 6 -0.018300 + "H6" "H4" 0 1 131072 15 1 0.229300 + "C5" "C1" 0 1 131072 16 6 -0.522200 + "H5" "HA" 0 1 131072 17 1 0.186300 + "C4" "CA" 0 1 131072 18 6 0.843900 + "N4" "N2" 0 1 131072 19 7 -0.977300 + "H41" "H" 0 1 131072 20 1 0.431400 + "H42" "H" 0 1 131072 21 1 0.431400 + "N3" "NC" 0 1 131072 22 7 -0.774800 + "C2" "C" 0 1 131072 23 6 0.795900 + "O2" "O" 0 1 131072 24 8 -0.654800 + "C3'" "C7" 0 1 131072 25 6 0.071300 + "H3'" "H1" 0 1 131072 26 1 0.098500 + "C2'" "CT" 0 1 131072 27 6 -0.085400 + "H2'" "HC" 0 1 131072 28 1 0.071800 + "H2''" "HC" 0 1 131072 29 1 0.071800 + "O3'" "OH" 0 1 131072 30 8 -0.654900 + "HO3'" "HO" 0 1 131072 31 1 0.439600 +!entry.DC3.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "P" "P" 0 -1 0.0 + "OP1" "O2" 0 -1 0.0 + "OP2" "O2" 0 -1 0.0 + "O5'" "OS" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N1" "N*" 0 -1 0.0 + "C6" "C1" 0 -1 0.0 + "H6" "H4" 0 -1 0.0 + "C5" "C1" 0 -1 0.0 + "H5" "HA" 0 -1 0.0 + "C4" "CA" 0 -1 0.0 + "N4" "N2" 0 -1 0.0 + "H41" "H" 0 -1 0.0 + "H42" "H" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "O2" "O" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OH" 0 -1 0.0 + "HO3'" "HO" 0 -1 0.0 +!entry.DC3.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DC3.unit.childsequence single int + 2 +!entry.DC3.unit.connect array int + 1 + 0 +!entry.DC3.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 4 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 25 1 + 10 11 1 + 11 12 1 + 11 13 1 + 11 27 1 + 13 14 1 + 13 23 1 + 14 15 1 + 14 16 1 + 16 17 1 + 16 18 1 + 18 19 1 + 18 22 1 + 19 20 1 + 19 21 1 + 22 23 1 + 23 24 1 + 25 26 1 + 25 27 1 + 25 30 1 + 27 28 1 + 27 29 1 + 30 31 1 +!entry.DC3.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 +!entry.DC3.unit.name single str + "DC3" +!entry.DC3.unit.positions table dbl x dbl y dbl z + 2.314489 1.776673 -0.478436 + 1.933410 3.073374 -1.081549 + 3.156547 0.871841 -1.292450 + 2.994369 2.142475 0.922974 + 2.156035 2.551837 2.019887 + 1.452687 1.753841 2.257803 + 1.604968 3.450028 1.741178 + 3.008252 2.847921 3.243186 + 2.447118 3.477373 3.933851 + 3.228121 1.605168 3.977231 + 4.558614 1.150950 3.777548 + 5.072002 1.095281 4.737461 + 4.500572 -0.267961 3.326525 + 4.258199 -0.582249 2.025726 + 4.103961 0.202767 1.300219 + 4.205657 -1.878084 1.616273 + 4.010254 -2.111434 0.569628 + 4.416202 -2.880835 2.613801 + 4.378897 -4.158915 2.285902 + 4.532463 -4.836389 3.019078 + 4.201767 -4.434444 1.330491 + 4.652648 -2.564458 3.883801 + 4.701238 -1.262314 4.273234 + 4.918963 -0.927584 5.447181 + 4.415606 3.377827 2.961306 + 4.412072 3.941489 2.028369 + 5.230443 2.095696 2.779425 + 5.668211 2.081313 1.781301 + 6.025106 2.060820 3.524673 + 5.029898 4.128649 3.998279 + 5.911984 4.450161 3.797897 +!entry.DC3.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 31 0 0 0 0 +!entry.DC3.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DC3" 1 32 1 "n" 0 +!entry.DC3.unit.residuesPdbSequenceNumber array int + 0 +!entry.DC3.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DC3.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DC5.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "HO5'" "HO" 0 1 131072 1 1 0.442200 + "O5'" "OH" 0 1 131072 2 8 -0.631800 + "C5'" "CJ" 0 1 131072 3 6 -0.006900 + "H5'" "H1" 0 1 131072 4 1 0.075400 + "H5''" "H1" 0 1 131072 5 1 0.075400 + "C4'" "CT" 0 1 131072 6 6 0.162900 + "H4'" "H1" 0 1 131072 7 1 0.117600 + "O4'" "OS" 0 1 131072 8 8 -0.369100 + "C1'" "CT" 0 1 131072 9 6 -0.011600 + "H1'" "H2" 0 1 131072 10 1 0.196300 + "N1" "N*" 0 1 131072 11 7 -0.033900 + "C6" "C1" 0 1 131072 12 6 -0.018300 + "H6" "H4" 0 1 131072 13 1 0.229300 + "C5" "C1" 0 1 131072 14 6 -0.522200 + "H5" "HA" 0 1 131072 15 1 0.186300 + "C4" "CA" 0 1 131072 16 6 0.843900 + "N4" "N2" 0 1 131072 17 7 -0.977300 + "H41" "H" 0 1 131072 18 1 0.431400 + "H42" "H" 0 1 131072 19 1 0.431400 + "N3" "NC" 0 1 131072 20 7 -0.774800 + "C2" "C" 0 1 131072 21 6 0.795900 + "O2" "O" 0 1 131072 22 8 -0.654800 + "C3'" "C7" 0 1 131072 23 6 0.071300 + "H3'" "H1" 0 1 131072 24 1 0.098500 + "C2'" "CT" 0 1 131072 25 6 -0.085400 + "H2'" "HC" 0 1 131072 26 1 0.071800 + "H2''" "HC" 0 1 131072 27 1 0.071800 + "O3'" "OS" 0 1 131072 28 8 -0.523200 +!entry.DC5.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "HO5'" "HO" 0 -1 0.0 + "O5'" "OH" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N1" "N*" 0 -1 0.0 + "C6" "C1" 0 -1 0.0 + "H6" "H4" 0 -1 0.0 + "C5" "C1" 0 -1 0.0 + "H5" "HA" 0 -1 0.0 + "C4" "CA" 0 -1 0.0 + "N4" "N2" 0 -1 0.0 + "H41" "H" 0 -1 0.0 + "H42" "H" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "O2" "O" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OS" 0 -1 0.0 +!entry.DC5.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DC5.unit.childsequence single int + 2 +!entry.DC5.unit.connect array int + 0 + 28 +!entry.DC5.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 + 6 7 1 + 6 8 1 + 6 23 1 + 8 9 1 + 9 10 1 + 9 11 1 + 9 25 1 + 11 12 1 + 11 21 1 + 12 13 1 + 12 14 1 + 14 15 1 + 14 16 1 + 16 17 1 + 16 20 1 + 17 18 1 + 17 19 1 + 20 21 1 + 21 22 1 + 23 24 1 + 23 25 1 + 23 28 1 + 25 26 1 + 25 27 1 +!entry.DC5.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 +!entry.DC5.unit.name single str + "DC5" +!entry.DC5.unit.positions table dbl x dbl y dbl z + 1.866026 1.500000 -1.166025E-06 + 1.958076 1.721055 0.929655 + 0.788438 2.110876 1.673689 + 0.059609 1.300555 1.656698 + 0.350939 3.001862 1.223312 + 1.165852 2.413322 3.114690 + 0.391898 3.029893 3.571785 + 1.142228 1.169997 3.879664 + 2.468203 0.737932 4.147079 + 2.623230 0.684850 5.224692 + 2.591677 -0.679109 3.703402 + 2.814056 -0.989712 2.398154 + 2.904093 -0.203076 1.663650 + 2.926421 -2.283845 1.995422 + 3.104661 -2.514239 0.945065 + 2.799912 -3.288859 3.004800 + 2.898406 -4.565468 2.683913 + 2.803314 -5.244631 3.425395 + 3.063322 -4.838270 1.725539 + 2.582461 -2.976084 4.279079 + 2.473124 -1.675589 4.661648 + 2.270624 -1.344208 5.839264 + 2.575663 2.966923 3.331156 + 2.881940 3.535798 2.453275 + 3.424930 1.698842 3.438933 + 4.177812 1.697074 2.650729 + 3.917293 1.672208 4.411028 + 2.785632 3.721367 4.515693 +!entry.DC5.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 28 0 0 0 0 +!entry.DC5.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DC5" 1 29 1 "n" 0 +!entry.DC5.unit.residuesPdbSequenceNumber array int + 0 +!entry.DC5.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DC5.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DCN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "HO5'" "HO" 0 1 131072 1 1 0.442200 + "O5'" "OH" 0 1 131072 2 8 -0.631800 + "C5'" "CJ" 0 1 131072 3 6 -0.006900 + "H5'" "H1" 0 1 131072 4 1 0.075400 + "H5''" "H1" 0 1 131072 5 1 0.075400 + "C4'" "CT" 0 1 131072 6 6 0.162900 + "H4'" "H1" 0 1 131072 7 1 0.117600 + "O4'" "OS" 0 1 131072 8 8 -0.369100 + "C1'" "CT" 0 1 131072 9 6 -0.011600 + "H1'" "H2" 0 1 131072 10 1 0.196300 + "N1" "N*" 0 1 131072 11 7 -0.033900 + "C6" "C1" 0 1 131072 12 6 -0.018300 + "H6" "H4" 0 1 131072 13 1 0.229300 + "C5" "C1" 0 1 131072 14 6 -0.522200 + "H5" "HA" 0 1 131072 15 1 0.186300 + "C4" "CA" 0 1 131072 16 6 0.843900 + "N4" "N2" 0 1 131072 17 7 -0.977300 + "H41" "H" 0 1 131072 18 1 0.431400 + "H42" "H" 0 1 131072 19 1 0.431400 + "N3" "NC" 0 1 131072 20 7 -0.774800 + "C2" "C" 0 1 131072 21 6 0.795900 + "O2" "O" 0 1 131072 22 8 -0.654800 + "C3'" "C7" 0 1 131072 23 6 0.071300 + "H3'" "H1" 0 1 131072 24 1 0.098500 + "C2'" "CT" 0 1 131072 25 6 -0.085400 + "H2'" "HC" 0 1 131072 26 1 0.071800 + "H2''" "HC" 0 1 131072 27 1 0.071800 + "O3'" "OH" 0 1 131072 28 8 -0.654900 + "HO3'" "HO" 0 1 131072 29 1 0.439600 +!entry.DCN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "HO5'" "HO" 0 -1 0.0 + "O5'" "OH" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N1" "N*" 0 -1 0.0 + "C6" "C1" 0 -1 0.0 + "H6" "H4" 0 -1 0.0 + "C5" "C1" 0 -1 0.0 + "H5" "HA" 0 -1 0.0 + "C4" "CA" 0 -1 0.0 + "N4" "N2" 0 -1 0.0 + "H41" "H" 0 -1 0.0 + "H42" "H" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "O2" "O" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OH" 0 -1 0.0 + "HO3'" "HO" 0 -1 0.0 +!entry.DCN.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DCN.unit.childsequence single int + 2 +!entry.DCN.unit.connect array int + 0 + 0 +!entry.DCN.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 + 6 7 1 + 6 8 1 + 6 23 1 + 8 9 1 + 9 10 1 + 9 11 1 + 9 25 1 + 11 12 1 + 11 21 1 + 12 13 1 + 12 14 1 + 14 15 1 + 14 16 1 + 16 17 1 + 16 20 1 + 17 18 1 + 17 19 1 + 20 21 1 + 21 22 1 + 23 24 1 + 23 25 1 + 23 28 1 + 25 26 1 + 25 27 1 + 28 29 1 +!entry.DCN.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 +!entry.DCN.unit.name single str + "DCN" +!entry.DCN.unit.positions table dbl x dbl y dbl z + 1.866026 1.500000 -1.166025E-06 + 1.958076 1.721055 0.929655 + 0.788438 2.110876 1.673689 + 0.059609 1.300555 1.656698 + 0.350939 3.001862 1.223312 + 1.165852 2.413322 3.114690 + 0.391898 3.029893 3.571785 + 1.142228 1.169997 3.879664 + 2.468203 0.737932 4.147079 + 2.623230 0.684850 5.224692 + 2.591677 -0.679109 3.703402 + 2.814056 -0.989712 2.398154 + 2.904093 -0.203076 1.663650 + 2.926421 -2.283845 1.995422 + 3.104661 -2.514239 0.945065 + 2.799912 -3.288859 3.004800 + 2.898406 -4.565468 2.683913 + 2.803314 -5.244631 3.425395 + 3.063322 -4.838270 1.725539 + 2.582461 -2.976084 4.279079 + 2.473124 -1.675589 4.661648 + 2.270624 -1.344208 5.839264 + 2.575663 2.966923 3.331156 + 2.881940 3.535798 2.453275 + 3.424930 1.698842 3.438933 + 4.177812 1.697074 2.650729 + 3.917293 1.672208 4.411028 + 2.785632 3.721367 4.515693 + 3.677545 4.057868 4.629089 +!entry.DCN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 29 0 0 0 0 +!entry.DCN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DCN" 1 30 1 "n" 0 +!entry.DCN.unit.residuesPdbSequenceNumber array int + 0 +!entry.DCN.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DCN.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "P" "P" 0 1 131072 1 15 1.165900 + "OP1" "O2" 0 1 131072 2 8 -0.776100 + "OP2" "O2" 0 1 131072 3 8 -0.776100 + "O5'" "OS" 0 1 131072 4 8 -0.495400 + "C5'" "CJ" 0 1 131072 5 6 -0.006900 + "H5'" "H1" 0 1 131072 6 1 0.075400 + "H5''" "H1" 0 1 131072 7 1 0.075400 + "C4'" "CT" 0 1 131072 8 6 0.162900 + "H4'" "H1" 0 1 131072 9 1 0.117600 + "O4'" "OS" 0 1 131072 10 8 -0.369100 + "C1'" "CT" 0 1 131072 11 6 0.035800 + "H1'" "H2" 0 1 131072 12 1 0.174600 + "N9" "N*" 0 1 131072 13 7 0.057700 + "C8" "CK" 0 1 131072 14 6 0.073600 + "H8" "H5" 0 1 131072 15 1 0.199700 + "N7" "NB" 0 1 131072 16 7 -0.572500 + "C5" "CB" 0 1 131072 17 6 0.199100 + "C6" "C" 0 1 131072 18 6 0.491800 + "O6" "O" 0 1 131072 19 8 -0.569900 + "N1" "NA" 0 1 131072 20 7 -0.505300 + "H1" "H" 0 1 131072 21 1 0.352000 + "C2" "CA" 0 1 131072 22 6 0.743200 + "N2" "N2" 0 1 131072 23 7 -0.923000 + "H21" "H" 0 1 131072 24 1 0.423500 + "H22" "H" 0 1 131072 25 1 0.423500 + "N3" "NC" 0 1 131072 26 7 -0.663600 + "C4" "CB" 0 1 131072 27 6 0.181400 + "C3'" "C7" 0 1 131072 28 6 0.071300 + "H3'" "H1" 0 1 131072 29 1 0.098500 + "C2'" "CT" 0 1 131072 30 6 -0.085400 + "H2'" "HC" 0 1 131072 31 1 0.071800 + "H2''" "HC" 0 1 131072 32 1 0.071800 + "O3'" "OS" 0 1 131072 33 8 -0.523200 +!entry.DG.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "P" "P" 0 -1 0.0 + "OP1" "O2" 0 -1 0.0 + "OP2" "O2" 0 -1 0.0 + "O5'" "OS" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N9" "N*" 0 -1 0.0 + "C8" "CK" 0 -1 0.0 + "H8" "H5" 0 -1 0.0 + "N7" "NB" 0 -1 0.0 + "C5" "CB" 0 -1 0.0 + "C6" "C" 0 -1 0.0 + "O6" "O" 0 -1 0.0 + "N1" "NA" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "C2" "CA" 0 -1 0.0 + "N2" "N2" 0 -1 0.0 + "H21" "H" 0 -1 0.0 + "H22" "H" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C4" "CB" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OS" 0 -1 0.0 +!entry.DG.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DG.unit.childsequence single int + 2 +!entry.DG.unit.connect array int + 1 + 33 +!entry.DG.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 4 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 28 1 + 10 11 1 + 11 12 1 + 11 13 1 + 11 30 1 + 13 14 1 + 13 27 1 + 14 15 1 + 14 16 1 + 16 17 1 + 17 18 1 + 17 27 1 + 18 19 1 + 18 20 1 + 20 21 1 + 20 22 1 + 22 23 1 + 22 26 1 + 23 24 1 + 23 25 1 + 26 27 1 + 28 29 1 + 28 30 1 + 28 33 1 + 30 31 1 + 30 32 1 +!entry.DG.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 + "R" 1 "A" 32 + "R" 1 "A" 33 +!entry.DG.unit.name single str + "DG" +!entry.DG.unit.positions table dbl x dbl y dbl z + 2.314489 1.776673 -0.478436 + 1.933410 3.073374 -1.081549 + 3.156547 0.871841 -1.292450 + 2.994369 2.142475 0.922974 + 2.156035 2.551837 2.019887 + 1.452687 1.753841 2.257803 + 1.604968 3.450028 1.741178 + 3.008252 2.847921 3.243186 + 2.447118 3.477373 3.933851 + 3.228121 1.605168 3.977231 + 4.558614 1.150950 3.777548 + 5.072002 1.095281 4.737461 + 4.499533 -0.267934 3.326576 + 4.267504 -0.772686 2.063331 + 4.096308 -0.099877 1.236033 + 4.278741 -2.081203 2.002035 + 4.535095 -2.474583 3.310330 + 4.665031 -3.772051 3.872552 + 4.578059 -4.865457 3.315956 + 4.925924 -3.709096 5.246587 + 5.032526 -4.575560 5.734311 + 5.047712 -2.547461 5.981551 + 5.299265 -2.702442 7.288571 + 5.396738 -3.573950 7.789643 + 5.381214 -1.857324 7.835527 + 4.927829 -1.332945 5.452892 + 4.673998 -1.376548 4.117501 + 4.415606 3.377827 2.961306 + 4.412072 3.941489 2.028369 + 5.230443 2.095696 2.779425 + 5.668211 2.081313 1.781301 + 6.025106 2.060820 3.524673 + 5.029898 4.128649 3.998279 +!entry.DG.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 33 0 0 0 0 +!entry.DG.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DG" 1 34 1 "n" 0 +!entry.DG.unit.residuesPdbSequenceNumber array int + 0 +!entry.DG.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DG.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DG3.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "P" "P" 0 1 131072 1 15 1.165900 + "OP1" "O2" 0 1 131072 2 8 -0.776100 + "OP2" "O2" 0 1 131072 3 8 -0.776100 + "O5'" "OS" 0 1 131072 4 8 -0.495400 + "C5'" "CJ" 0 1 131072 5 6 -0.006900 + "H5'" "H1" 0 1 131072 6 1 0.075400 + "H5''" "H1" 0 1 131072 7 1 0.075400 + "C4'" "CT" 0 1 131072 8 6 0.162900 + "H4'" "H1" 0 1 131072 9 1 0.117600 + "O4'" "OS" 0 1 131072 10 8 -0.369100 + "C1'" "CT" 0 1 131072 11 6 0.035800 + "H1'" "H2" 0 1 131072 12 1 0.174600 + "N9" "N*" 0 1 131072 13 7 0.057700 + "C8" "CK" 0 1 131072 14 6 0.073600 + "H8" "H5" 0 1 131072 15 1 0.199700 + "N7" "NB" 0 1 131072 16 7 -0.572500 + "C5" "CB" 0 1 131072 17 6 0.199100 + "C6" "C" 0 1 131072 18 6 0.491800 + "O6" "O" 0 1 131072 19 8 -0.569900 + "N1" "NA" 0 1 131072 20 7 -0.505300 + "H1" "H" 0 1 131072 21 1 0.352000 + "C2" "CA" 0 1 131072 22 6 0.743200 + "N2" "N2" 0 1 131072 23 7 -0.923000 + "H21" "H" 0 1 131072 24 1 0.423500 + "H22" "H" 0 1 131072 25 1 0.423500 + "N3" "NC" 0 1 131072 26 7 -0.663600 + "C4" "CB" 0 1 131072 27 6 0.181400 + "C3'" "C7" 0 1 131072 28 6 0.071300 + "H3'" "H1" 0 1 131072 29 1 0.098500 + "C2'" "CT" 0 1 131072 30 6 -0.085400 + "H2'" "HC" 0 1 131072 31 1 0.071800 + "H2''" "HC" 0 1 131072 32 1 0.071800 + "O3'" "OH" 0 1 131072 33 8 -0.654900 + "HO3'" "HO" 0 1 131072 34 1 0.439600 +!entry.DG3.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "P" "P" 0 -1 0.0 + "OP1" "O2" 0 -1 0.0 + "OP2" "O2" 0 -1 0.0 + "O5'" "OS" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N9" "N*" 0 -1 0.0 + "C8" "CK" 0 -1 0.0 + "H8" "H5" 0 -1 0.0 + "N7" "NB" 0 -1 0.0 + "C5" "CB" 0 -1 0.0 + "C6" "C" 0 -1 0.0 + "O6" "O" 0 -1 0.0 + "N1" "NA" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "C2" "CA" 0 -1 0.0 + "N2" "N2" 0 -1 0.0 + "H21" "H" 0 -1 0.0 + "H22" "H" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C4" "CB" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OH" 0 -1 0.0 + "HO3'" "HO" 0 -1 0.0 +!entry.DG3.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DG3.unit.childsequence single int + 2 +!entry.DG3.unit.connect array int + 1 + 0 +!entry.DG3.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 4 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 28 1 + 10 11 1 + 11 12 1 + 11 13 1 + 11 30 1 + 13 14 1 + 13 27 1 + 14 15 1 + 14 16 1 + 16 17 1 + 17 18 1 + 17 27 1 + 18 19 1 + 18 20 1 + 20 21 1 + 20 22 1 + 22 23 1 + 22 26 1 + 23 24 1 + 23 25 1 + 26 27 1 + 28 29 1 + 28 30 1 + 28 33 1 + 30 31 1 + 30 32 1 + 33 34 1 +!entry.DG3.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 + "R" 1 "A" 32 + "R" 1 "A" 33 + "R" 1 "A" 34 +!entry.DG3.unit.name single str + "DG3" +!entry.DG3.unit.positions table dbl x dbl y dbl z + 2.314489 1.776673 -0.478436 + 1.933410 3.073374 -1.081549 + 3.156547 0.871841 -1.292450 + 2.994369 2.142475 0.922974 + 2.156035 2.551837 2.019887 + 1.452687 1.753841 2.257803 + 1.604968 3.450028 1.741178 + 3.008252 2.847921 3.243186 + 2.447118 3.477373 3.933851 + 3.228121 1.605168 3.977231 + 4.558614 1.150950 3.777548 + 5.072002 1.095281 4.737461 + 4.499533 -0.267934 3.326576 + 4.267504 -0.772686 2.063331 + 4.096308 -0.099877 1.236033 + 4.278741 -2.081203 2.002035 + 4.535095 -2.474583 3.310330 + 4.665031 -3.772051 3.872552 + 4.578059 -4.865457 3.315956 + 4.925924 -3.709096 5.246587 + 5.032526 -4.575560 5.734311 + 5.047712 -2.547461 5.981551 + 5.299265 -2.702442 7.288571 + 5.396738 -3.573950 7.789643 + 5.381214 -1.857324 7.835527 + 4.927829 -1.332945 5.452892 + 4.673998 -1.376548 4.117501 + 4.415606 3.377827 2.961306 + 4.412072 3.941489 2.028369 + 5.230443 2.095696 2.779425 + 5.668211 2.081313 1.781301 + 6.025106 2.060820 3.524673 + 5.029898 4.128649 3.998279 + 5.911984 4.450161 3.797897 +!entry.DG3.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 34 0 0 0 0 +!entry.DG3.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DG3" 1 35 1 "n" 0 +!entry.DG3.unit.residuesPdbSequenceNumber array int + 0 +!entry.DG3.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DG3.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DG5.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "HO5'" "HO" 0 1 131072 1 1 0.442200 + "O5'" "OH" 0 1 131072 2 8 -0.631800 + "C5'" "CJ" 0 1 131072 3 6 -0.006900 + "H5'" "H1" 0 1 131072 4 1 0.075400 + "H5''" "H1" 0 1 131072 5 1 0.075400 + "C4'" "CT" 0 1 131072 6 6 0.162900 + "H4'" "H1" 0 1 131072 7 1 0.117600 + "O4'" "OS" 0 1 131072 8 8 -0.369100 + "C1'" "CT" 0 1 131072 9 6 0.035800 + "H1'" "H2" 0 1 131072 10 1 0.174600 + "N9" "N*" 0 1 131072 11 7 0.057700 + "C8" "CK" 0 1 131072 12 6 0.073600 + "H8" "H5" 0 1 131072 13 1 0.199700 + "N7" "NB" 0 1 131072 14 7 -0.572500 + "C5" "CB" 0 1 131072 15 6 0.199100 + "C6" "C" 0 1 131072 16 6 0.491800 + "O6" "O" 0 1 131072 17 8 -0.569900 + "N1" "NA" 0 1 131072 18 7 -0.505300 + "H1" "H" 0 1 131072 19 1 0.352000 + "C2" "CA" 0 1 131072 20 6 0.743200 + "N2" "N2" 0 1 131072 21 7 -0.923000 + "H21" "H" 0 1 131072 22 1 0.423500 + "H22" "H" 0 1 131072 23 1 0.423500 + "N3" "NC" 0 1 131072 24 7 -0.663600 + "C4" "CB" 0 1 131072 25 6 0.181400 + "C3'" "C7" 0 1 131072 26 6 0.071300 + "H3'" "H1" 0 1 131072 27 1 0.098500 + "C2'" "CT" 0 1 131072 28 6 -0.085400 + "H2'" "HC" 0 1 131072 29 1 0.071800 + "H2''" "HC" 0 1 131072 30 1 0.071800 + "O3'" "OS" 0 1 131072 31 8 -0.523200 +!entry.DG5.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "HO5'" "HO" 0 -1 0.0 + "O5'" "OH" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N9" "N*" 0 -1 0.0 + "C8" "CK" 0 -1 0.0 + "H8" "H5" 0 -1 0.0 + "N7" "NB" 0 -1 0.0 + "C5" "CB" 0 -1 0.0 + "C6" "C" 0 -1 0.0 + "O6" "O" 0 -1 0.0 + "N1" "NA" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "C2" "CA" 0 -1 0.0 + "N2" "N2" 0 -1 0.0 + "H21" "H" 0 -1 0.0 + "H22" "H" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C4" "CB" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OS" 0 -1 0.0 +!entry.DG5.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DG5.unit.childsequence single int + 2 +!entry.DG5.unit.connect array int + 0 + 31 +!entry.DG5.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 + 6 7 1 + 6 8 1 + 6 26 1 + 8 9 1 + 9 10 1 + 9 11 1 + 9 28 1 + 11 12 1 + 11 25 1 + 12 13 1 + 12 14 1 + 14 15 1 + 15 16 1 + 15 25 1 + 16 17 1 + 16 18 1 + 18 19 1 + 18 20 1 + 20 21 1 + 20 24 1 + 21 22 1 + 21 23 1 + 24 25 1 + 26 27 1 + 26 28 1 + 26 31 1 + 28 29 1 + 28 30 1 +!entry.DG5.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 +!entry.DG5.unit.name single str + "DG5" +!entry.DG5.unit.positions table dbl x dbl y dbl z + 1.866026 1.500000 -1.166025E-06 + 1.958076 1.721055 0.929655 + 0.788438 2.110876 1.673689 + 0.059609 1.300555 1.656698 + 0.350939 3.001862 1.223312 + 1.165852 2.413322 3.114690 + 0.391898 3.029893 3.571785 + 1.142228 1.169997 3.879664 + 2.468203 0.737932 4.147079 + 2.623230 0.684850 5.224692 + 2.590683 -0.679099 3.703095 + 2.813129 -1.180191 2.436673 + 2.923923 -0.505431 1.600717 + 2.866570 -2.487996 2.382915 + 2.666619 -2.884785 3.699987 + 2.618174 -4.183247 4.272741 + 2.745116 -5.274679 3.719964 + 2.392360 -4.124070 5.653142 + 2.340247 -4.991530 6.147911 + 2.235990 -2.964893 6.385439 + 2.027970 -3.123384 7.699672 + 1.962798 -3.996108 8.203861 + 1.903763 -2.280230 8.241672 + 2.283792 -1.749405 5.847662 + 2.502700 -1.789344 4.505990 + 2.575663 2.966923 3.331156 + 2.881940 3.535798 2.453275 + 3.424930 1.698842 3.438933 + 4.177812 1.697074 2.650729 + 3.917293 1.672208 4.411028 + 2.785632 3.721367 4.515693 +!entry.DG5.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 31 0 0 0 0 +!entry.DG5.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DG5" 1 32 1 "n" 0 +!entry.DG5.unit.residuesPdbSequenceNumber array int + 0 +!entry.DG5.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DG5.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DGN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "HO5'" "HO" 0 1 131072 1 1 0.442200 + "O5'" "OH" 0 1 131072 2 8 -0.631800 + "C5'" "CJ" 0 1 131072 3 6 -0.006900 + "H5'" "H1" 0 1 131072 4 1 0.075400 + "H5''" "H1" 0 1 131072 5 1 0.075400 + "C4'" "CT" 0 1 131072 6 6 0.162900 + "H4'" "H1" 0 1 131072 7 1 0.117600 + "O4'" "OS" 0 1 131072 8 8 -0.369100 + "C1'" "CT" 0 1 131072 9 6 0.035800 + "H1'" "H2" 0 1 131072 10 1 0.174600 + "N9" "N*" 0 1 131072 11 7 0.057700 + "C8" "CK" 0 1 131072 12 6 0.073600 + "H8" "H5" 0 1 131072 13 1 0.199700 + "N7" "NB" 0 1 131072 14 7 -0.572500 + "C5" "CB" 0 1 131072 15 6 0.199100 + "C6" "C" 0 1 131072 16 6 0.491800 + "O6" "O" 0 1 131072 17 8 -0.569900 + "N1" "NA" 0 1 131072 18 7 -0.505300 + "H1" "H" 0 1 131072 19 1 0.352000 + "C2" "CA" 0 1 131072 20 6 0.743200 + "N2" "N2" 0 1 131072 21 7 -0.923000 + "H21" "H" 0 1 131072 22 1 0.423500 + "H22" "H" 0 1 131072 23 1 0.423500 + "N3" "NC" 0 1 131072 24 7 -0.663600 + "C4" "CB" 0 1 131072 25 6 0.181400 + "C3'" "C7" 0 1 131072 26 6 0.071300 + "H3'" "H1" 0 1 131072 27 1 0.098500 + "C2'" "CT" 0 1 131072 28 6 -0.085400 + "H2'" "HC" 0 1 131072 29 1 0.071800 + "H2''" "HC" 0 1 131072 30 1 0.071800 + "O3'" "OH" 0 1 131072 31 8 -0.654900 + "HO3'" "HO" 0 1 131072 32 1 0.439600 +!entry.DGN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "HO5'" "HO" 0 -1 0.0 + "O5'" "OH" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N9" "N*" 0 -1 0.0 + "C8" "CK" 0 -1 0.0 + "H8" "H5" 0 -1 0.0 + "N7" "NB" 0 -1 0.0 + "C5" "CB" 0 -1 0.0 + "C6" "C" 0 -1 0.0 + "O6" "O" 0 -1 0.0 + "N1" "NA" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "C2" "CA" 0 -1 0.0 + "N2" "N2" 0 -1 0.0 + "H21" "H" 0 -1 0.0 + "H22" "H" 0 -1 0.0 + "N3" "NC" 0 -1 0.0 + "C4" "CB" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OH" 0 -1 0.0 + "HO3'" "HO" 0 -1 0.0 +!entry.DGN.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DGN.unit.childsequence single int + 2 +!entry.DGN.unit.connect array int + 0 + 0 +!entry.DGN.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 + 6 7 1 + 6 8 1 + 6 26 1 + 8 9 1 + 9 10 1 + 9 11 1 + 9 28 1 + 11 12 1 + 11 25 1 + 12 13 1 + 12 14 1 + 14 15 1 + 15 16 1 + 15 25 1 + 16 17 1 + 16 18 1 + 18 19 1 + 18 20 1 + 20 21 1 + 20 24 1 + 21 22 1 + 21 23 1 + 24 25 1 + 26 27 1 + 26 28 1 + 26 31 1 + 28 29 1 + 28 30 1 + 31 32 1 +!entry.DGN.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 + "R" 1 "A" 32 +!entry.DGN.unit.name single str + "DGN" +!entry.DGN.unit.positions table dbl x dbl y dbl z + 1.866026 1.500000 -1.166025E-06 + 1.958076 1.721055 0.929655 + 0.788438 2.110876 1.673689 + 0.059609 1.300555 1.656698 + 0.350939 3.001862 1.223312 + 1.165852 2.413322 3.114690 + 0.391898 3.029893 3.571785 + 1.142228 1.169997 3.879664 + 2.468203 0.737932 4.147079 + 2.623230 0.684850 5.224692 + 2.590683 -0.679099 3.703095 + 2.813129 -1.180191 2.436673 + 2.923923 -0.505431 1.600717 + 2.866570 -2.487996 2.382915 + 2.666619 -2.884785 3.699987 + 2.618174 -4.183247 4.272741 + 2.745116 -5.274679 3.719964 + 2.392360 -4.124070 5.653142 + 2.340247 -4.991530 6.147911 + 2.235990 -2.964893 6.385439 + 2.027970 -3.123384 7.699672 + 1.962798 -3.996108 8.203861 + 1.903763 -2.280230 8.241672 + 2.283792 -1.749405 5.847662 + 2.502700 -1.789344 4.505990 + 2.575663 2.966923 3.331156 + 2.881940 3.535798 2.453275 + 3.424930 1.698842 3.438933 + 4.177812 1.697074 2.650729 + 3.917293 1.672208 4.411028 + 2.785632 3.721367 4.515693 + 3.677545 4.057868 4.629089 +!entry.DGN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 32 0 0 0 0 +!entry.DGN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DGN" 1 33 1 "n" 0 +!entry.DGN.unit.residuesPdbSequenceNumber array int + 0 +!entry.DGN.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DGN.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "P" "P" 0 1 131072 1 15 1.165900 + "OP1" "O2" 0 1 131072 2 8 -0.776100 + "OP2" "O2" 0 1 131072 3 8 -0.776100 + "O5'" "OS" 0 1 131072 4 8 -0.495400 + "C5'" "CJ" 0 1 131072 5 6 -0.006900 + "H5'" "H1" 0 1 131072 6 1 0.075400 + "H5''" "H1" 0 1 131072 7 1 0.075400 + "C4'" "CT" 0 1 131072 8 6 0.162900 + "H4'" "H1" 0 1 131072 9 1 0.117600 + "O4'" "OS" 0 1 131072 10 8 -0.369100 + "C1'" "CT" 0 1 131072 11 6 0.068000 + "H1'" "H2" 0 1 131072 12 1 0.180400 + "N1" "N*" 0 1 131072 13 7 -0.023900 + "C6" "CM" 0 1 131072 14 6 -0.220900 + "H6" "H4" 0 1 131072 15 1 0.260700 + "C5" "CM" 0 1 131072 16 6 0.002500 + "C7" "CT" 0 1 131072 17 6 -0.226900 + "H71" "HC" 0 1 131072 18 1 0.077000 + "H72" "HC" 0 1 131072 19 1 0.077000 + "H73" "HC" 0 1 131072 20 1 0.077000 + "C4" "C" 0 1 131072 21 6 0.519400 + "O4" "O" 0 1 131072 22 8 -0.556300 + "N3" "NA" 0 1 131072 23 7 -0.434000 + "H3" "H" 0 1 131072 24 1 0.342000 + "C2" "C" 0 1 131072 25 6 0.567700 + "O2" "O" 0 1 131072 26 8 -0.588100 + "C3'" "C7" 0 1 131072 27 6 0.071300 + "H3'" "H1" 0 1 131072 28 1 0.098500 + "C2'" "CT" 0 1 131072 29 6 -0.085400 + "H2'" "HC" 0 1 131072 30 1 0.071800 + "H2''" "HC" 0 1 131072 31 1 0.071800 + "O3'" "OS" 0 1 131072 32 8 -0.523200 +!entry.DT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "P" "P" 0 -1 0.0 + "OP1" "O2" 0 -1 0.0 + "OP2" "O2" 0 -1 0.0 + "O5'" "OS" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N1" "N*" 0 -1 0.0 + "C6" "CM" 0 -1 0.0 + "H6" "H4" 0 -1 0.0 + "C5" "CM" 0 -1 0.0 + "C7" "CT" 0 -1 0.0 + "H71" "HC" 0 -1 0.0 + "H72" "HC" 0 -1 0.0 + "H73" "HC" 0 -1 0.0 + "C4" "C" 0 -1 0.0 + "O4" "O" 0 -1 0.0 + "N3" "NA" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "O2" "O" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OS" 0 -1 0.0 +!entry.DT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DT.unit.childsequence single int + 2 +!entry.DT.unit.connect array int + 1 + 32 +!entry.DT.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 4 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 27 1 + 10 11 1 + 11 12 1 + 11 13 1 + 11 29 1 + 13 14 1 + 13 25 1 + 14 15 1 + 14 16 1 + 16 17 1 + 16 21 1 + 17 18 1 + 17 19 1 + 17 20 1 + 21 22 1 + 21 23 1 + 23 24 1 + 23 25 1 + 25 26 1 + 27 28 1 + 27 29 1 + 27 32 1 + 29 30 1 + 29 31 1 +!entry.DT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 + "R" 1 "A" 32 +!entry.DT.unit.name single str + "DT" +!entry.DT.unit.positions table dbl x dbl y dbl z + 2.314489 1.776673 -0.478436 + 1.933410 3.073374 -1.081549 + 3.156547 0.871841 -1.292450 + 2.994369 2.142475 0.922974 + 2.156035 2.551837 2.019887 + 1.452687 1.753841 2.257803 + 1.604968 3.450028 1.741178 + 3.008252 2.847921 3.243186 + 2.447118 3.477373 3.933851 + 3.228121 1.605168 3.977231 + 4.558614 1.150950 3.777548 + 5.072002 1.095281 4.737461 + 4.538757 -0.306565 3.312624 + 4.316907 -0.672508 2.011175 + 4.145435 0.083636 1.259348 + 4.360319 -1.957589 1.633974 + 4.118886 -2.368545 0.211713 + 4.859541 -1.896829 -0.434053 + 4.201276 -3.452127 0.127085 + 3.120150 -2.055730 -0.092873 + 4.642747 -2.996990 2.589735 + 4.702951 -4.199184 2.336743 + 4.852825 -2.538493 3.874277 + 5.070434 -3.289149 4.634055 + 4.814724 -1.223882 4.292304 + 5.014668 -0.915001 5.455495 + 4.415606 3.377827 2.961306 + 4.412072 3.941489 2.028369 + 5.230443 2.095696 2.779425 + 5.668211 2.081313 1.781301 + 6.025106 2.060820 3.524673 + 5.029898 4.128649 3.998279 +!entry.DT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 32 0 0 0 0 +!entry.DT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DT" 1 33 1 "n" 0 +!entry.DT.unit.residuesPdbSequenceNumber array int + 0 +!entry.DT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.DT3.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "P" "P" 0 1 131072 1 15 1.165900 + "OP1" "O2" 0 1 131072 2 8 -0.776100 + "OP2" "O2" 0 1 131072 3 8 -0.776100 + "O5'" "OS" 0 1 131072 4 8 -0.495400 + "C5'" "CJ" 0 1 131072 5 6 -0.006900 + "H5'" "H1" 0 1 131072 6 1 0.075400 + "H5''" "H1" 0 1 131072 7 1 0.075400 + "C4'" "CT" 0 1 131072 8 6 0.162900 + "H4'" "H1" 0 1 131072 9 1 0.117600 + "O4'" "OS" 0 1 131072 10 8 -0.369100 + "C1'" "CT" 0 1 131072 11 6 0.068000 + "H1'" "H2" 0 1 131072 12 1 0.180400 + "N1" "N*" 0 1 131072 13 7 -0.023900 + "C6" "CM" 0 1 131072 14 6 -0.220900 + "H6" "H4" 0 1 131072 15 1 0.260700 + "C5" "CM" 0 1 131072 16 6 0.002500 + "C7" "CT" 0 1 131072 17 6 -0.226900 + "H71" "HC" 0 1 131072 18 1 0.077000 + "H72" "HC" 0 1 131072 19 1 0.077000 + "H73" "HC" 0 1 131072 20 1 0.077000 + "C4" "C" 0 1 131072 21 6 0.519400 + "O4" "O" 0 1 131072 22 8 -0.556300 + "N3" "NA" 0 1 131072 23 7 -0.434000 + "H3" "H" 0 1 131072 24 1 0.342000 + "C2" "C" 0 1 131072 25 6 0.567700 + "O2" "O" 0 1 131072 26 8 -0.588100 + "C3'" "C7" 0 1 131072 27 6 0.071300 + "H3'" "H1" 0 1 131072 28 1 0.098500 + "C2'" "CT" 0 1 131072 29 6 -0.085400 + "H2'" "HC" 0 1 131072 30 1 0.071800 + "H2''" "HC" 0 1 131072 31 1 0.071800 + "O3'" "OH" 0 1 131072 32 8 -0.654900 + "HO3'" "HO" 0 1 131072 33 1 0.439600 +!entry.DT3.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "P" "P" 0 -1 0.0 + "OP1" "O2" 0 -1 0.0 + "OP2" "O2" 0 -1 0.0 + "O5'" "OS" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N1" "N*" 0 -1 0.0 + "C6" "CM" 0 -1 0.0 + "H6" "H4" 0 -1 0.0 + "C5" "CM" 0 -1 0.0 + "C7" "CT" 0 -1 0.0 + "H71" "HC" 0 -1 0.0 + "H72" "HC" 0 -1 0.0 + "H73" "HC" 0 -1 0.0 + "C4" "C" 0 -1 0.0 + "O4" "O" 0 -1 0.0 + "N3" "NA" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "O2" "O" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OH" 0 -1 0.0 + "HO3'" "HO" 0 -1 0.0 +!entry.DT3.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DT3.unit.childsequence single int + 2 +!entry.DT3.unit.connect array int + 1 + 0 +!entry.DT3.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 4 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 27 1 + 10 11 1 + 11 12 1 + 11 13 1 + 11 29 1 + 13 14 1 + 13 25 1 + 14 15 1 + 14 16 1 + 16 17 1 + 16 21 1 + 17 18 1 + 17 19 1 + 17 20 1 + 21 22 1 + 21 23 1 + 23 24 1 + 23 25 1 + 25 26 1 + 27 28 1 + 27 29 1 + 27 32 1 + 29 30 1 + 29 31 1 + 32 33 1 +!entry.DT3.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 + "R" 1 "A" 32 + "R" 1 "A" 33 +!entry.DT3.unit.name single str + "DT3" +!entry.DT3.unit.positions table dbl x dbl y dbl z + 2.314489 1.776673 -0.478436 + 1.933410 3.073374 -1.081549 + 3.156547 0.871841 -1.292450 + 2.994369 2.142475 0.922974 + 2.156035 2.551837 2.019887 + 1.452687 1.753841 2.257803 + 1.604968 3.450028 1.741178 + 3.008252 2.847921 3.243186 + 2.447118 3.477373 3.933851 + 3.228121 1.605168 3.977231 + 4.558614 1.150950 3.777548 + 5.072002 1.095281 4.737461 + 4.538757 -0.306565 3.312624 + 4.316907 -0.672508 2.011175 + 4.145435 0.083636 1.259348 + 4.360319 -1.957589 1.633974 + 4.118886 -2.368545 0.211713 + 4.859541 -1.896829 -0.434053 + 4.201276 -3.452127 0.127085 + 3.120150 -2.055730 -0.092873 + 4.642747 -2.996990 2.589735 + 4.702951 -4.199184 2.336743 + 4.852825 -2.538493 3.874277 + 5.070434 -3.289149 4.634055 + 4.814724 -1.223882 4.292304 + 5.014668 -0.915001 5.455495 + 4.415606 3.377827 2.961306 + 4.412072 3.941489 2.028369 + 5.230443 2.095696 2.779425 + 5.668211 2.081313 1.781301 + 6.025106 2.060820 3.524673 + 5.029898 4.128649 3.998279 + 5.911984 4.450161 3.797897 +!entry.DT3.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 33 0 0 0 0 +!entry.DT3.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DT3" 1 34 1 "n" 0 +!entry.DT3.unit.residuesPdbSequenceNumber array int + 0 +!entry.DT3.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DT3.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 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0.077000 + "H72" "HC" 0 1 131072 17 1 0.077000 + "H73" "HC" 0 1 131072 18 1 0.077000 + "C4" "C" 0 1 131072 19 6 0.519400 + "O4" "O" 0 1 131072 20 8 -0.556300 + "N3" "NA" 0 1 131072 21 7 -0.434000 + "H3" "H" 0 1 131072 22 1 0.342000 + "C2" "C" 0 1 131072 23 6 0.567700 + "O2" "O" 0 1 131072 24 8 -0.588100 + "C3'" "C7" 0 1 131072 25 6 0.071300 + "H3'" "H1" 0 1 131072 26 1 0.098500 + "C2'" "CT" 0 1 131072 27 6 -0.085400 + "H2'" "HC" 0 1 131072 28 1 0.071800 + "H2''" "HC" 0 1 131072 29 1 0.071800 + "O3'" "OS" 0 1 131072 30 8 -0.523200 +!entry.DT5.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "HO5'" "HO" 0 -1 0.0 + "O5'" "OH" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N1" "N*" 0 -1 0.0 + "C6" "CM" 0 -1 0.0 + "H6" "H4" 0 -1 0.0 + "C5" "CM" 0 -1 0.0 + "C7" "CT" 0 -1 0.0 + "H71" "HC" 0 -1 0.0 + "H72" "HC" 0 -1 0.0 + "H73" "HC" 0 -1 0.0 + "C4" "C" 0 -1 0.0 + "O4" "O" 0 -1 0.0 + "N3" "NA" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "O2" "O" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OS" 0 -1 0.0 +!entry.DT5.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DT5.unit.childsequence single int + 2 +!entry.DT5.unit.connect array int + 0 + 30 +!entry.DT5.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 + 6 7 1 + 6 8 1 + 6 25 1 + 8 9 1 + 9 10 1 + 9 11 1 + 9 27 1 + 11 12 1 + 11 23 1 + 12 13 1 + 12 14 1 + 14 15 1 + 14 19 1 + 15 16 1 + 15 17 1 + 15 18 1 + 19 20 1 + 19 21 1 + 21 22 1 + 21 23 1 + 23 24 1 + 25 26 1 + 25 27 1 + 25 30 1 + 27 28 1 + 27 29 1 +!entry.DT5.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 +!entry.DT5.unit.name single str + "DT5" +!entry.DT5.unit.positions table dbl x dbl y dbl z + 1.866026 1.500000 -1.166025E-06 + 1.958076 1.721055 0.929655 + 0.788438 2.110876 1.673689 + 0.059609 1.300555 1.656698 + 0.350939 3.001862 1.223312 + 1.165852 2.413322 3.114690 + 0.391898 3.029893 3.571785 + 1.142228 1.169997 3.879664 + 2.468203 0.737932 4.147079 + 2.623230 0.684850 5.224692 + 2.632954 -0.717027 3.703400 + 2.875704 -1.078951 2.404560 + 2.959033 -0.321303 1.639428 + 3.067013 -2.361006 2.064952 + 3.333432 -2.767553 0.645889 + 4.242255 -2.280543 0.292388 + 3.457936 -3.849201 0.594542 + 2.493979 -2.468758 0.018083 + 3.022940 -3.401293 3.059668 + 3.186163 -4.600921 2.842522 + 2.773361 -2.946917 4.338595 + 2.730570 -3.698396 5.126977 + 2.572586 -1.635486 4.718382 + 2.357491 -1.330167 5.879810 + 2.575663 2.966923 3.331156 + 2.881940 3.535798 2.453275 + 3.424930 1.698842 3.438933 + 4.177812 1.697074 2.650729 + 3.917293 1.672208 4.411028 + 2.785632 3.721367 4.515693 +!entry.DT5.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 30 0 0 0 0 +!entry.DT5.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DT5" 1 31 1 "n" 0 +!entry.DT5.unit.residuesPdbSequenceNumber array int + 0 +!entry.DT5.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DT5.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 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"NA" 0 1 131072 21 7 -0.434000 + "H3" "H" 0 1 131072 22 1 0.342000 + "C2" "C" 0 1 131072 23 6 0.567700 + "O2" "O" 0 1 131072 24 8 -0.588100 + "C3'" "C7" 0 1 131072 25 6 0.071300 + "H3'" "H1" 0 1 131072 26 1 0.098500 + "C2'" "CT" 0 1 131072 27 6 -0.085400 + "H2'" "HC" 0 1 131072 28 1 0.071800 + "H2''" "HC" 0 1 131072 29 1 0.071800 + "O3'" "OH" 0 1 131072 30 8 -0.654900 + "HO3'" "HO" 0 1 131072 31 1 0.439600 +!entry.DTN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "HO5'" "HO" 0 -1 0.0 + "O5'" "OH" 0 -1 0.0 + "C5'" "CJ" 0 -1 0.0 + "H5'" "H1" 0 -1 0.0 + "H5''" "H1" 0 -1 0.0 + "C4'" "CT" 0 -1 0.0 + "H4'" "H1" 0 -1 0.0 + "O4'" "OS" 0 -1 0.0 + "C1'" "CT" 0 -1 0.0 + "H1'" "H2" 0 -1 0.0 + "N1" "N*" 0 -1 0.0 + "C6" "CM" 0 -1 0.0 + "H6" "H4" 0 -1 0.0 + "C5" "CM" 0 -1 0.0 + "C7" "CT" 0 -1 0.0 + "H71" "HC" 0 -1 0.0 + "H72" "HC" 0 -1 0.0 + "H73" "HC" 0 -1 0.0 + "C4" "C" 0 -1 0.0 + "O4" "O" 0 -1 0.0 + "N3" "NA" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "O2" "O" 0 -1 0.0 + "C3'" "C7" 0 -1 0.0 + "H3'" "H1" 0 -1 0.0 + "C2'" "CT" 0 -1 0.0 + "H2'" "HC" 0 -1 0.0 + "H2''" "HC" 0 -1 0.0 + "O3'" "OH" 0 -1 0.0 + "HO3'" "HO" 0 -1 0.0 +!entry.DTN.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DTN.unit.childsequence single int + 2 +!entry.DTN.unit.connect array int + 0 + 0 +!entry.DTN.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 + 6 7 1 + 6 8 1 + 6 25 1 + 8 9 1 + 9 10 1 + 9 11 1 + 9 27 1 + 11 12 1 + 11 23 1 + 12 13 1 + 12 14 1 + 14 15 1 + 14 19 1 + 15 16 1 + 15 17 1 + 15 18 1 + 19 20 1 + 19 21 1 + 21 22 1 + 21 23 1 + 23 24 1 + 25 26 1 + 25 27 1 + 25 30 1 + 27 28 1 + 27 29 1 + 30 31 1 +!entry.DTN.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 + "R" 1 "A" 28 + "R" 1 "A" 29 + "R" 1 "A" 30 + "R" 1 "A" 31 +!entry.DTN.unit.name single str + "DTN" +!entry.DTN.unit.positions table dbl x dbl y dbl z + 1.866026 1.500000 -1.166025E-06 + 1.958076 1.721055 0.929655 + 0.788438 2.110876 1.673689 + 0.059609 1.300555 1.656698 + 0.350939 3.001862 1.223312 + 1.165852 2.413322 3.114690 + 0.391898 3.029893 3.571785 + 1.142228 1.169997 3.879664 + 2.468203 0.737932 4.147079 + 2.623230 0.684850 5.224692 + 2.632954 -0.717027 3.703400 + 2.875704 -1.078951 2.404560 + 2.959033 -0.321303 1.639428 + 3.067013 -2.361006 2.064952 + 3.333432 -2.767553 0.645889 + 4.242255 -2.280543 0.292388 + 3.457936 -3.849201 0.594542 + 2.493979 -2.468758 0.018083 + 3.022940 -3.401293 3.059668 + 3.186163 -4.600921 2.842522 + 2.773361 -2.946917 4.338595 + 2.730570 -3.698396 5.126977 + 2.572586 -1.635486 4.718382 + 2.357491 -1.330167 5.879810 + 2.575663 2.966923 3.331156 + 2.881940 3.535798 2.453275 + 3.424930 1.698842 3.438933 + 4.177812 1.697074 2.650729 + 3.917293 1.672208 4.411028 + 2.785632 3.721367 4.515693 + 3.677545 4.057868 4.629089 +!entry.DTN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 31 0 0 0 0 +!entry.DTN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "DTN" 1 32 1 "n" 0 +!entry.DTN.unit.residuesPdbSequenceNumber array int + 0 +!entry.DTN.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.DTN.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/amber/files/DNA.OL24/leap-ff-nucleic-OL24.in b/amber/files/DNA.OL24/leap-ff-nucleic-OL24.in new file mode 100644 index 00000000..29d6113a --- /dev/null +++ b/amber/files/DNA.OL24/leap-ff-nucleic-OL24.in @@ -0,0 +1,13 @@ +# source oldff/leaprc.ff14SB # originally in here, but commented out because we do not wish to bundle it with ff14SB. + +addAtomTypes { + { "C7" "C" "sp3" } + { "CJ" "C" "sp3" } + { "C1" "C" "sp2" } + { "C2" "C" "sp2" } +} + +loadoff files/DNA.OL24/ff-nucleic-OL24.lib +parm10 = loadamberparams parm10.dat +loadamberparams files/DNA.OL24//ff-nucleic-OL24.frcmod + diff --git a/amber/files/DNA.OL24/leaprc.DNA.OL24 b/amber/files/DNA.OL24/leaprc.DNA.OL24 new file mode 100644 index 00000000..a3dac2a8 --- /dev/null +++ b/amber/files/DNA.OL24/leaprc.DNA.OL24 @@ -0,0 +1,204 @@ +logFile leap.log +# +# ----- NOTE: this is designed for PDB format 3! +# Uses ff99bsc0+OL24 for DNA +# (ff99): Wang et al. J. Comp. Chem. 21: 1049, 2000 +# (bsc0): Perez et al. Biophys J. 92: 3817, 2007 +# (OL21): Zgarbova et al. JCTC 17: 6292, 2021 +# (OL24): Zgarbova et al. JCTC 2024 +# load atom type hybridizations +# +addAtomTypes { + { "H" "H" "sp3" } + { "HO" "H" "sp3" } + { "HS" "H" "sp3" } + { "H1" "H" "sp3" } + { "H2" "H" "sp3" } + { "H3" "H" "sp3" } + { "H4" "H" "sp3" } + { "H5" "H" "sp3" } + { "HW" "H" "sp3" } + { "HC" "H" "sp3" } + { "HA" "H" "sp3" } + { "HP" "H" "sp3" } + { "HZ" "H" "sp3" } + { "OH" "O" "sp3" } + { "OS" "O" "sp3" } + { "O" "O" "sp2" } + { "O2" "O" "sp2" } + { "OP" "O" "sp2" } + { "OW" "O" "sp3" } + { "CT" "C" "sp3" } + { "CX" "C" "sp3" } + { "C8" "C" "sp3" } + { "2C" "C" "sp3" } + { "3C" "C" "sp3" } + { "CH" "C" "sp3" } + { "CS" "C" "sp2" } + { "C" "C" "sp2" } + { "CO" "C" "sp2" } + { "C*" "C" "sp2" } + { "CA" "C" "sp2" } + { "CB" "C" "sp2" } + { "CC" "C" "sp2" } + { "CN" "C" "sp2" } + { "CM" "C" "sp2" } + { "CK" "C" "sp2" } + { "CQ" "C" "sp2" } + { "CD" "C" "sp2" } + { "C5" "C" "sp2" } + { "C4" "C" "sp2" } + { "CP" "C" "sp2" } + { "CI" "C" "sp3" } + { "CJ" "C" "sp2" } + { "CW" "C" "sp2" } + { "CV" "C" "sp2" } + { "CR" "C" "sp2" } + { "CA" "C" "sp2" } + { "CY" "C" "sp2" } + { "C0" "Ca" "sp3" } + { "MG" "Mg" "sp3" } + { "N" "N" "sp2" } + { "NA" "N" "sp2" } + { "N2" "N" "sp2" } + { "N*" "N" "sp2" } + { "NP" "N" "sp2" } + { "NQ" "N" "sp2" } + { "NB" "N" "sp2" } + { "NC" "N" "sp2" } + { "NT" "N" "sp3" } + { "NY" "N" "sp2" } + { "N3" "N" "sp3" } + { "S" "S" "sp3" } + { "SH" "S" "sp3" } + { "P" "P" "sp3" } + { "LP" "" "sp3" } + { "EP" "" "sp3" } + { "F" "F" "sp3" } + { "Cl" "Cl" "sp3" } + { "Br" "Br" "sp3" } + { "I" "I" "sp3" } + { "F-" "F" "sp3" } + { "Cl-" "Cl" "sp3" } + { "Br-" "Br" "sp3" } + { "I-" "I" "sp3" } + { "Li+" "Li" "sp3" } + { "Na+" "Na" "sp3" } + { "K+" "K" "sp3" } + { "Rb+" "Rb" "sp3" } + { "Cs+" "Cs" "sp3" } + { "Mg+" "Mg" "sp3" } + { "Tl+" "Tl" "sp3" } + { "Cu+" "Cu" "sp3" } + { "Ag+" "Ag" "sp3" } + { "Be2+" "Be" "sp3" } + { "Cu2+" "Cu" "sp3" } + { "Ni2+" "Ni" "sp3" } + { "Pt2+" "Pt" "sp3" } + { "Zn2+" "Zn" "sp3" } + { "Co2+" "Co" "sp3" } + { "Pd2+" "Pd" "sp3" } + { "Ag2+" "Ag" "sp3" } + { "Cr2+" "Cr" "sp3" } + { "Fe2+" "Fe" "sp3" } + { "Mg2+" "Mg" "sp3" } + { "V2+" "V" "sp3" } + { "Mn2+" "Mn" "sp3" } + { "Hg2+" "Hg" "sp3" } + { "Cd2+" "Cd" "sp3" } + { "Yb2+" "Yb" "sp3" } + { "Ca2+" "Ca" "sp3" } + { "Sn2+" "Sn" "sp3" } + { "Pb2+" "Pb" "sp3" } + { "Eu2+" "Eu" "sp3" } + { "Sr2+" "Sr" "sp3" } + { "Sm2+" "Sm" "sp3" } + { "Ba2+" "Ba" "sp3" } + { "Ra2+" "Ra" "sp3" } + { "Al3+" "Al" "sp3" } + { "Fe3+" "Fe" "sp3" } + { "Cr3+" "Cr" "sp3" } + { "In3+" "In" "sp3" } + { "Tl3+" "Tl" "sp3" } + { "Y3+" "Y" "sp3" } + { "La3+" "La" "sp3" } + { "Ce3+" "Ce" "sp3" } + { "Pr3+" "Pr" "sp3" } + { "Nd3+" "Nd" "sp3" } + { "Sm3+" "Sm" "sp3" } + { "Eu3+" "Eu" "sp3" } + { "Gd3+" "Gd" "sp3" } + { "Tb3+" "Tb" "sp3" } + { "Dy3+" "Dy" "sp3" } + { "Er3+" "Er" "sp3" } + { "Tm3+" "Tm" "sp3" } + { "Lu3+" "Lu" "sp3" } + { "Hf4+" "Hf" "sp3" } + { "Zr4+" "Zr" "sp3" } + { "Ce4+" "Ce" "sp3" } + { "U4+" "U" "sp3" } + { "Pu4+" "Pu" "sp3" } + { "Th4+" "Th" "sp3" } +} +# +# Define the PDB name map for the nucleic acids +# +addPdbResMap { + { 0 "DG" "DG5" } { 1 "DG" "DG3" } + { 0 "DA" "DA5" } { 1 "DA" "DA3" } + { 0 "DC" "DC5" } { 1 "DC" "DC3" } + { 0 "DT" "DT5" } { 1 "DT" "DT3" } +# some really old Amber residue names, assuming DNA: + { 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" } + { 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" } + { 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" } + { 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" } + +} + +# try to be good about reading in really old atom names as well: +addPdbAtomMap { + { "O5*" "O5'" } + { "C5*" "C5'" } + { "C4*" "C4'" } + { "O4*" "O4'" } + { "C3*" "C3'" } + { "O3*" "O3'" } + { "C2*" "C2'" } + { "O2*" "O2'" } + { "C1*" "C1'" } + { "C5M" "C7" } + { "H1*" "H1'" } + { "H2*1" "H2'" } + { "H2*2" "H2''" } + { "H2'1" "H2'" } + { "H2'2" "H2''" } + { "'H2'" "H2''" } + { "H3*" "H3'" } + { "H4*" "H4'" } + { "H5*1" "H5'" } + { "H5*2" "H5''" } + { "H5'1" "H5'" } + { "H5'2" "H5''" } + { "'H5'" "H5''" } + { "HO'2" "HO2'" } + { "H5T" "HO5'" } + { "H3T" "HO3'" } + { "O1'" "O4'" } + { "OA" "OP1" } + { "OB" "OP2" } + { "O1P" "OP1" } + { "O2P" "OP2" } +} + +addAtomTypes { + { "CJ" "C" "sp3" } + { "C1" "C" "sp2" } + { "C2" "C" "sp2" } + { "C7" "C" "sp3" } +} + + +loadoff files/DNA.OL24/ff-nucleic-OL24.lib +parm10 = loadamberparams parm10.dat +loadamberparams files/DNA.OL24/ff-nucleic-OL24.frcmod diff --git a/openmmforcefields/ffxml/amber/DNA.OL21.xml b/openmmforcefields/ffxml/amber/DNA.OL21.xml index 9f9095fc..adaa1c29 100644 --- a/openmmforcefields/ffxml/amber/DNA.OL21.xml +++ b/openmmforcefields/ffxml/amber/DNA.OL21.xml @@ -1,6 +1,6 @@ - 2025-04-30 + 2026-04-25 ./files/DNA.OL21/leaprc.DNA.OL21 Zgarbova, M.; Sponer, J.; Jurecka, P. Z-DNA as a Touchstone for Additive Empirical Force Fields and a Refinement of the Alpha/Gamma DNA Torsions for AMBER. J. Chem. Theory Comput., 2021, 17, 6292-6301. diff --git a/openmmforcefields/ffxml/amber/DNA.OL24.xml b/openmmforcefields/ffxml/amber/DNA.OL24.xml new file mode 100644 index 00000000..a7fe465b --- /dev/null +++ b/openmmforcefields/ffxml/amber/DNA.OL24.xml @@ -0,0 +1,1607 @@ + + + 2026-04-25 + ./files/DNA.OL24/leaprc.DNA.OL24 + Zgarbova, M.; Sponer, J.; Jurecka, P, Refinement of the Sugar Puckering Torsion Potential in the AMBER DNA Force Field. J. Chem. Theory Comput. 2025, https://doi.org/10.1021/acs.jctc.4c01100. + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +